- ALA3746235
Name:
1,2,3,3a,4,5-hexahydrocanthin-6-oneCas Number:
26400-25-9Mol. Formula:
C14H14N2OM.W.:
226.28Type:
Small moleculeAlogP:
2.26Polar Surface Area:
34.03HBA:
3HBD:
1#RO5 Violations:
---#Rotatable Bonds:
---Passes Ro3:
YQED Weighted:
0.75DETAILS - ALA4241068
Name:
(S)-prop-2-yn-1-yl 5-oxopyrrolidine-2-carboxylateMol. Formula:
C8H9NO3M.W.:
167.16Type:
Small moleculeAlogP:
-0.56Polar Surface Area:
55.40HBA:
3HBD:
1#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
YQED Weighted:
0.44DETAILS Type:
Small moleculeAlogP:
1.18Polar Surface Area:
46.53HBA:
3HBD:
1#RO5 Violations:
---#Rotatable Bonds:
1Passes Ro3:
YQED Weighted:
0.61DETAILSType:
Small moleculeAlogP:
4.30Polar Surface Area:
46.53HBA:
3HBD:
1#RO5 Violations:
---#Rotatable Bonds:
9Passes Ro3:
NQED Weighted:
0.53DETAILSType:
Small moleculeAlogP:
5.37Polar Surface Area:
83.45HBA:
4HBD:
2#RO5 Violations:
1#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.30DETAILSType:
Small moleculeAlogP:
4.07Polar Surface Area:
83.45HBA:
4HBD:
2#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.47DETAILSType:
Small moleculeAlogP:
4.73Polar Surface Area:
101.91HBA:
6HBD:
2#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.29DETAILSType:
Small moleculeAlogP:
4.73Polar Surface Area:
101.91HBA:
6HBD:
2#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.29DETAILSType:
Small moleculeAlogP:
4.73Polar Surface Area:
101.91HBA:
6HBD:
2#RO5 Violations:
---#Rotatable Bonds:
7Passes Ro3:
NQED Weighted:
0.29DETAILSType:
Small moleculeAlogP:
6.02Polar Surface Area:
83.45HBA:
4HBD:
2#RO5 Violations:
1#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.26DETAILSType:
Small moleculeAlogP:
3.18Polar Surface Area:
86.69HBA:
4HBD:
2#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.35DETAILSType:
Small moleculeAlogP:
6.01Polar Surface Area:
83.45HBA:
4HBD:
2#RO5 Violations:
1#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.26DETAILSType:
Small moleculeAlogP:
5.73Polar Surface Area:
83.45HBA:
4HBD:
2#RO5 Violations:
1#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.27DETAILSType:
Small moleculeAlogP:
6.02Polar Surface Area:
83.45HBA:
4HBD:
2#RO5 Violations:
1#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.26DETAILSType:
Small moleculeAlogP:
4.85Polar Surface Area:
83.45HBA:
4HBD:
2#RO5 Violations:
---#Rotatable Bonds:
5Passes Ro3:
NQED Weighted:
0.33DETAILSType:
Small moleculeAlogP:
3.72Polar Surface Area:
130.36HBA:
7HBD:
3#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.40DETAILSType:
Small moleculeAlogP:
2.11Polar Surface Area:
73.06HBA:
5HBD:
---#RO5 Violations:
---#Rotatable Bonds:
4Passes Ro3:
NQED Weighted:
0.86DETAILSType:
Small moleculeAlogP:
1.72Polar Surface Area:
73.06HBA:
5HBD:
---#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.85DETAILSType:
Small moleculeAlogP:
1.81Polar Surface Area:
73.06HBA:
5HBD:
---#RO5 Violations:
---#Rotatable Bonds:
3Passes Ro3:
NQED Weighted:
0.85DETAILSType:
Small moleculeAlogP:
1.42Polar Surface Area:
73.06HBA:
5HBD:
---#RO5 Violations:
---#Rotatable Bonds:
2Passes Ro3:
NQED Weighted:
0.82DETAILS