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

Formula:C21H19N3O5S Mutagenic:none Tumorigenic:none Reproductive Effective:none (Z)-3-(1,3-benzothiazol-2-yl)-4-(4-morpholin-4-yl-3-nitrophenyl)but-3-enoic acid is a drug-like molecule.

MolName	(Z)-3-(1,3-benzothiazol-2-yl)-4-(4-morpholin-4-yl-3-nitrophenyl)but-3-enoic acid
MolecularFormula	C21H19N3O5S
Smiles	[O-][N+](c(cc(/C=C(/CC(O)=O)\c1nc(cccc2)c2s1)cc1)c1N1CCOCC1)=O
InChI	InChI=1S/C21H19N3O5S/c25-20(26)13-15(21-22-16-3-1-2-4-19(16)30-21)11-14-5-6-17(18(12-14)24(27)28)23-7-9-29-10-8-23/h1-6,11-12H,7-10,13H2,(H,25,26)
InChIK	WOSFOHYGCRWXMT-UHFFFAOYSA-N
TotalMolweight	425.464
Molweight	425.464
MonoisotopicMass	425.104542
CLogP	2.0197
CLogS	-4.053
H Acceptors	8
H Donors	1
TotalSurfaceArea	310.4
Relative PSA	0.3268
PolarSurfaceArea	136.72
Druglikeness	-1.9718
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.5
Fragments	1
Non HAtoms	30
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	9
Symmetricatoms	2
Amines	1
Aromatic Amines	1
Aromatic Nitrogens	1
AcidicOxygens	2
StereoCon

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