[4-[(E)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate

Formula:C23H13N2O3BrCl2 Mutagenic:none Tumorigenic:high Reproductive Effective:high [4-[(E)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate is not a drug-like molecule.

MolName	[4-[(E)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate
MolecularFormula	C23H13N2O3BrCl2
Smiles	N#C/C(/C(Nc(cc(cc1)Cl)c1Cl)=O)=C\c(cc1)ccc1OC(c(cc1)ccc1Br)=O
InChI	InChI=1S/C23H13BrCl2N2O3/c24-17-5-3-15(4-6-17)23(30)31-19-8-1-14(2-9-19)11-16(13-27)22(29)28-21-12-18(25)7-10-20(21)26/h1-12H,(H,28,29)
InChIK	LWVGQPZTCYUHEZ-UHFFFAOYSA-N
TotalMolweight	516.177
Molweight	516.177
MonoisotopicMass	513.948658
CLogP	6.356
CLogS	-7.546
H Acceptors	5
H Donors	1
TotalSurfaceArea	345.63
Relative PSA	0.17678
PolarSurfaceArea	79.19
Druglikeness	-3.5673
Mutagenic	none
Tumorigenic	high
Reproductive Effective	high
Irritant	low
Nasty Functions	twice activated DB
Shape Index	0.6129
Fragments	1
Non HAtoms	31
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	1
Symmetricatoms	4
Amides	1
StereoCon

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