(Z)-3-(1,3-benzothiazol-2-yl)-4-(3-nitro-4-pyrrolidin-1-ylphenyl)but-3-enoic acid

Formula:C21H19N3O4S Mutagenic:none Tumorigenic:none Reproductive Effective:none (Z)-3-(1,3-benzothiazol-2-yl)-4-(3-nitro-4-pyrrolidin-1-ylphenyl)but-3-enoic acid is a drug-like molecule.

MolName	(Z)-3-(1,3-benzothiazol-2-yl)-4-(3-nitro-4-pyrrolidin-1-ylphenyl)but-3-enoic acid
MolecularFormula	C21H19N3O4S
Smiles	[O-][N+](c(cc(/C=C(/CC(O)=O)\c1nc(cccc2)c2s1)cc1)c1N1CCCC1)=O
InChI	InChI=1S/C21H19N3O4S/c25-20(26)13-15(21-22-16-5-1-2-6-19(16)29-21)11-14-7-8-17(18(12-14)24(27)28)23-9-3-4-10-23/h1-2,5-8,11-12H,3-4,9-10,13H2,(H,25,26)
InChIK	DRRBPDQJBSVZQQ-UHFFFAOYSA-N
TotalMolweight	409.465
Molweight	409.465
MonoisotopicMass	409.109627
CLogP	2.8417
CLogS	-4.672
H Acceptors	7
H Donors	1
TotalSurfaceArea	300.4
Relative PSA	0.30439
PolarSurfaceArea	127.49
Druglikeness	-1.3441
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.48276
Fragments	1
Non HAtoms	29
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	8
Symmetricatoms	2
Amines	1
Aromatic Amines	1
Aromatic Nitrogens	1
AcidicOxygens	2
StereoCon

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