(E)-2-benzoyl-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile

Formula:C16H9NO2BrCl Mutagenic:low Tumorigenic:none Reproductive Effective:low (E)-2-benzoyl-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-benzoyl-3-(5-bromo-3-chloro-2-hydroxyphenyl)prop-2-enenitrile
MolecularFormula	C16H9NO2BrCl
Smiles	N#C/C(/C(c1ccccc1)=O)=C\c1cc(Br)cc(Cl)c1O
InChI	InChI=1S/C16H9BrClNO2/c17-13-7-11(16(21)14(18)8-13)6-12(9-19)15(20)10-4-2-1-3-5-10/h1-8,21H
InChIK	RYJQSMIPGQXLNT-UHFFFAOYSA-N
TotalMolweight	362.609
Molweight	362.609
MonoisotopicMass	360.950517
CLogP	4.1413
CLogS	-5.386
H Acceptors	3
H Donors	1
TotalSurfaceArea	237.59
Relative PSA	0.16709
PolarSurfaceArea	61.09
Druglikeness	-5.5105
Mutagenic	low
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.52381
Fragments	1
Non HAtoms	21
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	1
Symmetricatoms	2
StereoCon

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