ALA5277815Name:
1,2,6-tris-O-[3-nitropropanoyl]-beta-glucopyranose; KarakinMol. Formula:
C15H21N3O15M.W.:
483.34Type:
---AlogP:
-2.57Polar Surface Area:
258.01HBA:
15HBD:
2#RO5 Violations:
1#Rotatable Bonds:
13Passes Ro3:
NQED Weighted:
0.12DETAILS
ALA5272199Name:
1,2,3,6-tetrakis-O-[3-nitropropanoyl]-beta-glucopyranoseMol. Formula:
C18H24N4O18M.W.:
584.40Type:
---AlogP:
-2.35Polar Surface Area:
307.22HBA:
18HBD:
1#RO5 Violations:
2#Rotatable Bonds:
17Passes Ro3:
NQED Weighted:
0.08DETAILS
ALA5203485Name:
1-(methylsulfonyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)imidazolidin-2-oneMol. Formula:
C12H12N4O4SM.W.:
308.32Type:
---AlogP:
0.94Polar Surface Area:
96.61HBA:
6HBD:
---#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.84DETAILS
Type:
---AlogP:
1.08Polar Surface Area:
96.61HBA:
6HBD:
---#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.84DETAILS
5-Bromo-2,3-dimethyl-1h-indoleName:
5-bromo-2,3-dimethyl-1H-indoleMol. Formula:
C10H10BrNM.W.:
224.10Type:
---AlogP:
3.55Polar Surface Area:
15.79HBA:
---HBD:
1#RO5 Violations:
---#Rotatable Bonds:
---Passes Ro3:
NQED Weighted:
0.70DETAILS-
Type:
---AlogP:
1.70Polar Surface Area:
96.61HBA:
6HBD:
---#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.80DETAILS - 2,3-DIMETHYL-7-INDOLECARBOXYLIC ACID
Name:
2,3-dimethyl-1H-indole-7-carboxylic acidMol. Formula:
C11H11NO2M.W.:
189.21Type:
---AlogP:
2.48Polar Surface Area:
53.09HBA:
1HBD:
2#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
YQED Weighted:
0.72DETAILS -
Type:
---AlogP:
2.25Polar Surface Area:
96.61HBA:
6HBD:
---#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.81DETAILS -
Type:
Small moleculeAlogP:
4.84Polar Surface Area:
0.00HBA:
---HBD:
---#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.61DETAILS -
Type:
Small moleculeAlogP:
4.23Polar Surface Area:
20.23HBA:
1HBD:
1#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.71DETAILS - ALA3589428
Name:
2-(3,4-Dichlorophenoxy)acetaldehyde thiosemicarbazoneMol. Formula:
C9H9Cl2N3OSM.W.:
278.16Type:
Small moleculeAlogP:
2.19Polar Surface Area:
59.64HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.50DETAILS - ALA3589427
Name:
2-(2,3-Dichlorophenoxy)acetaldehyde thiosemicarbazoneMol. Formula:
C9H9Cl2N3OSM.W.:
278.16Type:
Small moleculeAlogP:
2.19Polar Surface Area:
59.64HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.50DETAILS - ALA3589426
Name:
2-(4-Chlorophenoxy)acetaldehyde thiosemicarbazoneMol. Formula:
C9H10ClN3OSM.W.:
243.72Type:
Small moleculeAlogP:
1.54Polar Surface Area:
59.64HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.48DETAILS - ALA3589425
Name:
2-(4-Bromophenoxy)acetaldehyde thiosemicarbazoneMol. Formula:
C9H10BrN3OSM.W.:
288.17Type:
Small moleculeAlogP:
1.65Polar Surface Area:
59.64HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.50DETAILS - ALA3589424
Name:
2-(3-Chlorophenoxy)acetaldehyde thiosemicarbazoneMol. Formula:
C9H10ClN3OSM.W.:
243.72Type:
Small moleculeAlogP:
1.54Polar Surface Area:
59.64HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.48DETAILS -
Type:
Small moleculeAlogP:
0.88Polar Surface Area:
59.64HBA:
3HBD:
2#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.44DETAILS - ALA3589422
Name:
2-(4-Methoxyphenoxy)acetaldehyde thiosemicarbazoneMol. Formula:
C10H13N3O2SM.W.:
239.30Type:
Small moleculeAlogP:
0.89Polar Surface Area:
68.87HBA:
4HBD:
2#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.45DETAILS -
Type:
Small moleculeAlogP:
1.52Polar Surface Area:
93.55HBA:
4HBD:
2#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.38DETAILS -
Type:
Small moleculeAlogP:
0.83Polar Surface Area:
67.48HBA:
2HBD:
2#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.51DETAILS -
Type:
Small moleculeAlogP:
3.32Polar Surface Area:
63.22HBA:
6HBD:
---#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.76DETAILS
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