4-[(E)-3-oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]benzonitrile

Formula:C16H8NOCl3 Mutagenic:low Tumorigenic:low Reproductive Effective:high 4-[(E)-3-oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]benzonitrile is a drug-like molecule.

MolName	4-[(E)-3-oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]benzonitrile
MolecularFormula	C16H8NOCl3
Smiles	N#Cc1ccc(/C=C/C(c(c(Cl)c2Cl)ccc2Cl)=O)cc1
InChI	InChI=1S/C16H8Cl3NO/c17-13-7-6-12(15(18)16(13)19)14(21)8-5-10-1-3-11(9-20)4-2-10/h1-8H
InChIK	QNRREAIOKDSQFR-UHFFFAOYSA-N
TotalMolweight	336.605
Molweight	336.605
MonoisotopicMass	334.967145
CLogP	4.9574
CLogS	-6.821
H Acceptors	2
TotalSurfaceArea	245.24
Relative PSA	0.10847
PolarSurfaceArea	40.86
Druglikeness	-3.9086
Mutagenic	low
Tumorigenic	low
Reproductive Effective	high
Irritant	high
Nasty Functions	polyhalo aromatic ring
Shape Index	0.66667
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
Symmetricatoms	2
StereoCon

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