(Z)-4-(1,3-benzothiazol-2-yl)-5-(4-morpholin-4-yl-3-nitrophenyl)pent-4-enoic acid

Formula:C22H21N3O5S Mutagenic:none Tumorigenic:none Reproductive Effective:none (Z)-4-(1,3-benzothiazol-2-yl)-5-(4-morpholin-4-yl-3-nitrophenyl)pent-4-enoic acid is a drug-like molecule.

MolName	(Z)-4-(1,3-benzothiazol-2-yl)-5-(4-morpholin-4-yl-3-nitrophenyl)pent-4-enoic acid
MolecularFormula	C22H21N3O5S
Smiles	[O-][N+](c(cc(/C=C(/CCC(O)=O)\c1nc(cccc2)c2s1)cc1)c1N1CCOCC1)=O
InChI	InChI=1S/C22H21N3O5S/c26-21(27)8-6-16(22-23-17-3-1-2-4-20(17)31-22)13-15-5-7-18(19(14-15)25(28)29)24-9-11-30-12-10-24/h1-5,7,13-14H,6,8-12H2,(H,26,27)
InChIK	NXNSXGNQXJUFFN-UHFFFAOYSA-N
TotalMolweight	439.491
Molweight	439.491
MonoisotopicMass	439.120192
CLogP	2.4741
CLogS	-4.323
H Acceptors	8
H Donors	1
TotalSurfaceArea	324.16
Relative PSA	0.31293
PolarSurfaceArea	136.72
Druglikeness	-3.2238
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.48387
Fragments	1
Non HAtoms	31
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	10
Symmetricatoms	2
Amines	1
Aromatic Amines	1
Aromatic Nitrogens	1
AcidicOxygens	2
StereoCon

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