4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzonitrile

Formula:C16H9NOCl2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzonitrile is a drug-like molecule.

MolName	4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzonitrile
MolecularFormula	C16H9NOCl2
Smiles	N#Cc1ccc(/C=C/C(c(ccc(Cl)c2)c2Cl)=O)cc1
InChI	InChI=1S/C16H9Cl2NO/c17-13-6-7-14(15(18)9-13)16(20)8-5-11-1-3-12(10-19)4-2-11/h1-9H
InChIK	AQRQGKXTKFJVNA-UHFFFAOYSA-N
TotalMolweight	302.159
Molweight	302.159
MonoisotopicMass	301.006118
CLogP	4.3514
CLogS	-6.085
H Acceptors	2
TotalSurfaceArea	229.82
Relative PSA	0.11574
PolarSurfaceArea	40.86
Druglikeness	-3.9086
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.7
Fragments	1
Non HAtoms	20
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Symmetricatoms	2
StereoCon

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