(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile

Formula:C17H10N2O2S Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile is a drug-like molecule.

MolName	(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
MolecularFormula	C17H10N2O2S
Smiles	N#C/C(/c1nc(cccc2)c2s1)=C\c(cc1)cc2c1OCO2
InChI	InChI=1S/C17H10N2O2S/c18-9-12(17-19-13-3-1-2-4-16(13)22-17)7-11-5-6-14-15(8-11)21-10-20-14/h1-8H,10H2
InChIK	PUVADSIVYFBGRV-UHFFFAOYSA-N
TotalMolweight	306.344
Molweight	306.344
MonoisotopicMass	306.046298
CLogP	3.4512
CLogS	-4.604
H Acceptors	4
TotalSurfaceArea	229
Relative PSA	0.28336
PolarSurfaceArea	83.38
Druglikeness	-3.1429
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.54545
Fragments	1
Non HAtoms	22
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	2
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	3
Aromatic Nitrogens	1
StereoCon

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