(E)-2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile

Formula:C17H9N2O2BrS Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
MolecularFormula	C17H9N2O2BrS
Smiles	N#C/C(/c1nc(cccc2)c2s1)=C\c(cc1OCOc1c1)c1Br
InChI	InChI=1S/C17H9BrN2O2S/c18-12-7-15-14(21-9-22-15)6-10(12)5-11(8-19)17-20-13-3-1-2-4-16(13)23-17/h1-7H,9H2
InChIK	XFWSNCDPIPJQMK-UHFFFAOYSA-N
TotalMolweight	385.24
Molweight	385.24
MonoisotopicMass	383.956809
CLogP	4.1764
CLogS	-5.438
H Acceptors	4
TotalSurfaceArea	247.63
Relative PSA	0.26204
PolarSurfaceArea	83.38
Druglikeness	-4.9329
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.52174
Fragments	1
Non HAtoms	23
NonCHAtoms	6
Electronegative Atoms	6
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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