(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoic acid

Formula:C17H12N2O4S Mutagenic:none Tumorigenic:none Reproductive Effective:none (Z)-3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoic acid is a drug-like molecule.

MolName	(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoic acid
MolecularFormula	C17H12N2O4S
Smiles	[O-][N+](c1ccc(/C=C(/CC(O)=O)\c2nc(cccc3)c3s2)cc1)=O
InChI	InChI=1S/C17H12N2O4S/c20-16(21)10-12(9-11-5-7-13(8-6-11)19(22)23)17-18-14-3-1-2-4-15(14)24-17/h1-9H,10H2,(H,20,21)
InChIK	AOBCLBVGQRSELJ-UHFFFAOYSA-N
TotalMolweight	340.358
Molweight	340.358
MonoisotopicMass	340.051778
CLogP	2.3507
CLogS	-3.95
H Acceptors	6
H Donors	1
TotalSurfaceArea	248.56
Relative PSA	0.3536
PolarSurfaceArea	124.25
Druglikeness	-3.2147
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.54167
Fragments	1
Non HAtoms	24
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	3
Symmetricatoms	2
Aromatic Nitrogens	1
AcidicOxygens	2
StereoCon

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