4-[(E)-1-cyano-2-(2,4-dichlorophenyl)ethenyl]benzoic acid

Formula:C16H9NO2Cl2 Mutagenic:none Tumorigenic:high Reproductive Effective:high 4-[(E)-1-cyano-2-(2,4-dichlorophenyl)ethenyl]benzoic acid is a drug-like molecule.

MolName	4-[(E)-1-cyano-2-(2,4-dichlorophenyl)ethenyl]benzoic acid
MolecularFormula	C16H9NO2Cl2
Smiles	N#C/C(/c(cc1)ccc1C(O)=O)=C/c(ccc(Cl)c1)c1Cl
InChI	InChI=1S/C16H9Cl2NO2/c17-14-6-5-12(15(18)8-14)7-13(9-19)10-1-3-11(4-2-10)16(20)21/h1-8H,(H,20,21)
InChIK	QLPFEUUIPNXHQW-UHFFFAOYSA-N
TotalMolweight	318.158
Molweight	318.158
MonoisotopicMass	317.001033
CLogP	4.0297
CLogS	-5.114
H Acceptors	3
H Donors	1
TotalSurfaceArea	234.38
Relative PSA	0.16938
PolarSurfaceArea	61.09
Druglikeness	-4.7735
Mutagenic	none
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Nasty Functions
Shape Index	0.61905
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
AcidicOxygens	1
StereoCon

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