(E)-2-(1,3-benzothiazol-2-yl)-3-(6-bromo-4H-1,3-benzodioxin-8-yl)prop-2-enenitrile

Formula:C18H11N2O2BrS Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-(1,3-benzothiazol-2-yl)-3-(6-bromo-4H-1,3-benzodioxin-8-yl)prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-(1,3-benzothiazol-2-yl)-3-(6-bromo-4H-1,3-benzodioxin-8-yl)prop-2-enenitrile
MolecularFormula	C18H11N2O2BrS
Smiles	N#C/C(/c1nc(cccc2)c2s1)=C\c1c2OCOCc2cc(Br)c1
InChI	InChI=1S/C18H11BrN2O2S/c19-14-6-11(17-13(7-14)9-22-10-23-17)5-12(8-20)18-21-15-3-1-2-4-16(15)24-18/h1-7H,9-10H2
InChIK	SXYIIPFOLLGRPI-UHFFFAOYSA-N
TotalMolweight	399.267
Molweight	399.267
MonoisotopicMass	397.972459
CLogP	3.5599
CLogS	-5.432
H Acceptors	4
TotalSurfaceArea	261.39
Relative PSA	0.24825
PolarSurfaceArea	83.38
Druglikeness	-5.1124
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.5
Fragments	1
Non HAtoms	24
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	2
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	4
Aromatic Nitrogens	1
StereoCon

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