4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]benzonitrile

Formula:C16H9N2O3Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]benzonitrile is a drug-like molecule.

MolName	4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]benzonitrile
MolecularFormula	C16H9N2O3Cl
Smiles	N#Cc1ccc(/C=C/C(c(cc2)cc([N+]([O-])=O)c2Cl)=O)cc1
InChI	InChI=1S/C16H9ClN2O3/c17-14-7-6-13(9-15(14)19(21)22)16(20)8-5-11-1-3-12(10-18)4-2-11/h1-9H
InChIK	LCCTYRVQHXOHBZ-UHFFFAOYSA-N
TotalMolweight	312.711
Molweight	312.711
MonoisotopicMass	312.03017
CLogP	2.8238
CLogS	-5.809
H Acceptors	5
TotalSurfaceArea	238.07
Relative PSA	0.23951
PolarSurfaceArea	86.68
Druglikeness	-9.0411
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.63636
Fragments	1
Non HAtoms	22
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	1
Symmetricatoms	2
AcidicOxygens	1
StereoCon

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