[2-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-bromobenzoate

Formula:C23H14NO3Br Mutagenic:none Tumorigenic:none Reproductive Effective:none [2-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-bromobenzoate is not a drug-like molecule.

MolName	[2-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-bromobenzoate
MolecularFormula	C23H14NO3Br
Smiles	N#C/C(/C(c1ccccc1)=O)=C\c(cccc1)c1OC(c(cc1)ccc1Br)=O
InChI	InChI=1S/C23H14BrNO3/c24-20-12-10-17(11-13-20)23(27)28-21-9-5-4-8-18(21)14-19(15-25)22(26)16-6-2-1-3-7-16/h1-14H
InChIK	CQWXGPXPPYINEA-UHFFFAOYSA-N
TotalMolweight	432.272
Molweight	432.272
MonoisotopicMass	431.015705
CLogP	5.3115
CLogS	-6.416
H Acceptors	4
TotalSurfaceArea	303.33
Relative PSA	0.16365
PolarSurfaceArea	67.16
Druglikeness	-5.5975
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.57143
Fragments	1
Non HAtoms	28
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	1
Symmetricatoms	4
StereoCon

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1 - [2-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-bromobenzoate | 2 - [2-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-bromobenzoate

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