ALA128555Name:
1-(2,4-Dichloro-benzoyl)-6,7-dihydroxy-isoquinoline-3-carboxylic acidMol. Formula:
C17H9Cl2NO5M.W.:
378.17Type:
Small moleculeAlogP:
3.88Polar Surface Area:
107.72HBA:
5HBD:
3#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.47DETAILS
ALA128554Name:
6,7-Dihydroxy-1-(naphthalene-1-carbonyl)-isoquinoline-3-carboxylic acidMol. Formula:
C21H13NO5M.W.:
359.34Type:
Small moleculeAlogP:
3.73Polar Surface Area:
107.72HBA:
5HBD:
3#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.38DETAILS
ALA336271Name:
1-(3,4-Dihydroxy-benzoyl)-6,7-dimethoxy-isoquinoline-3-carboxylic acidMol. Formula:
C19H15NO7M.W.:
369.33Type:
Small moleculeAlogP:
2.59Polar Surface Area:
126.18HBA:
7HBD:
3#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.46DETAILS
ALA336069Name:
1-(3,4-Dihydroxy-benzyl)-isoquinoline-3,6,7-triolMol. Formula:
C16H13NO5M.W.:
299.28Type:
Small moleculeAlogP:
2.35Polar Surface Area:
114.04HBA:
6HBD:
5#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.46DETAILS
ALA131104Name:
6,7-Dihydroxy-1-(naphthalene-2-carbonyl)-isoquinoline-3-carboxylic acidMol. Formula:
C21H13NO5M.W.:
359.34Type:
Small moleculeAlogP:
3.73Polar Surface Area:
107.72HBA:
5HBD:
3#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.38DETAILS- ALA128069
Name:
(3,4-Dimethoxy-phenyl)-(3-hydroxy-6,7-dimethoxy-isoquinolin-1-yl)-methanoneMol. Formula:
C20H19NO6M.W.:
369.37Type:
Small moleculeAlogP:
3.21Polar Surface Area:
87.11HBA:
7HBD:
1#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.67DETAILS -
Type:
Small moleculeAlogP:
3.68Polar Surface Area:
93.18HBA:
8HBD:
---#RO5 Violations:
---#Rotatable Bonds:
8Passes Ro3:
NQED Weighted:
0.40DETAILS -
Type:
Small moleculeAlogP:
2.59Polar Surface Area:
126.18HBA:
7HBD:
3#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.59DETAILS - ALA130994
Name:
(3,4-Dihydroxy-phenyl)-(3,6,7-trihydroxy-isoquinolin-1-yl)-methanoneMol. Formula:
C16H11NO6M.W.:
313.26Type:
Small moleculeAlogP:
1.99Polar Surface Area:
131.11HBA:
7HBD:
5#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.36DETAILS -
Type:
Small moleculeAlogP:
2.90Polar Surface Area:
115.18HBA:
7HBD:
2#RO5 Violations:
---#Rotatable Bonds:
6Passes Ro3:
NQED Weighted:
0.62DETAILS -
Type:
Small moleculeAlogP:
3.05Polar Surface Area:
137.18HBA:
7HBD:
4#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.36DETAILS - ALA128883
Name:
(6,7-Dihydroxy-isoquinolin-1-yl)-(3,4-dihydroxy-phenyl)-methanoneMol. Formula:
C16H11NO5M.W.:
297.27Type:
Small moleculeAlogP:
2.29Polar Surface Area:
110.88HBA:
6HBD:
4#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.43DETAILS -
Type:
Small moleculeAlogP:
3.05Polar Surface Area:
137.18HBA:
7HBD:
4#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.36DETAILS - ALA293379
Name:
1-Benzo[1,3]dioxol-5-ylmethyl-6,7-dihydroxy-isoquinoline-3-carboxylic acidMol. Formula:
C18H13NO6M.W.:
339.30Type:
Small moleculeAlogP:
2.66Polar Surface Area:
109.11HBA:
6HBD:
3#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.63DETAILS - ALA60573
Name:
1-(2-Chloro-benzoyl)-6,7-dihydroxy-isoquinoline-3-carboxylic acidMol. Formula:
C17H10ClNO5M.W.:
343.72Type:
Small moleculeAlogP:
3.23Polar Surface Area:
107.72HBA:
5HBD:
3#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.50DETAILS - ALA416319
Name:
6,7-Dihydroxy-1-(2,4,6-trimethyl-benzoyl)-isoquinoline-3-carboxylic acidMol. Formula:
C20H17NO5M.W.:
351.36Type:
Small moleculeAlogP:
3.50Polar Surface Area:
107.72HBA:
5HBD:
3#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.49DETAILS -
Type:
Small moleculeAlogP:
2.30Polar Surface Area:
126.18HBA:
7HBD:
3#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.48DETAILS -
Type:
Small moleculeAlogP:
3.44Polar Surface Area:
110.88HBA:
5HBD:
4#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.52DETAILS -
Type:
Small moleculeAlogP:
5.16Polar Surface Area:
116.95HBA:
6HBD:
3#RO5 Violations:
1#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.28DETAILS - NBI 31772
Name:
1-(3,4-Dihydroxy-benzoyl)-6,7-dihydroxy-isoquinoline-3-carboxylic acidMol. Formula:
C17H11NO7M.W.:
341.27Type:
Small moleculeAlogP:
1.99Polar Surface Area:
148.18HBA:
7HBD:
5#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.36DETAILS
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