(E)-3-(4-bromophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile

Formula:C16H13N2BrS Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-(4-bromophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile is a drug-like molecule.

MolName	(E)-3-(4-bromophenyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
MolecularFormula	C16H13N2BrS
Smiles	N#C/C(/c1nc(CCCC2)c2s1)=C\c(cc1)ccc1Br
InChI	InChI=1S/C16H13BrN2S/c17-13-7-5-11(6-8-13)9-12(10-18)16-19-14-3-1-2-4-15(14)20-16/h5-9H,1-4H2
InChIK	NYUSRULKXLNEJT-UHFFFAOYSA-N
TotalMolweight	345.263
Molweight	345.263
MonoisotopicMass	343.998279
CLogP	4.1809
CLogS	-4.719
H Acceptors	2
TotalSurfaceArea	234.31
Relative PSA	0.19158
PolarSurfaceArea	64.92
Druglikeness	-9.1918
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.6
Fragments	1
Non HAtoms	20
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	2
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	4
Symmetricatoms	2
Aromatic Nitrogens	1
StereoCon

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