(E)-2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile

Formula:C20H13N3O2S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
MolecularFormula	C20H13N3O2S
Smiles	N#C/C(/c1nc(-c2c(CC3)cccc2)c3s1)=C\c(cc1)ccc1[N+]([O-])=O
InChI	InChI=1S/C20H13N3O2S/c21-12-15(11-13-5-8-16(9-6-13)23(24)25)20-22-19-17-4-2-1-3-14(17)7-10-18(19)26-20/h1-6,8-9,11H,7,10H2
InChIK	ATWAMAXCVMDLPK-UHFFFAOYSA-N
TotalMolweight	359.408
Molweight	359.408
MonoisotopicMass	359.072847
CLogP	3.5463
CLogS	-5.559
H Acceptors	5
TotalSurfaceArea	271.59
Relative PSA	0.27729
PolarSurfaceArea	110.74
Druglikeness	-8.5095
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.57692
Fragments	1
Non HAtoms	26
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	3
Symmetricatoms	2
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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