[4-[(E)-3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate

Formula:C23H13N3O5BrCl Mutagenic:none Tumorigenic:none Reproductive Effective:none [4-[(E)-3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate is not a drug-like molecule.

MolName	[4-[(E)-3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
MolecularFormula	C23H13N3O5BrCl
Smiles	N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Br)=O)=C\c(cc1)ccc1OC(c(cc1)ccc1Cl)=O
InChI	InChI=1S/C23H13BrClN3O5/c24-20-12-18(28(31)32)7-10-21(20)27-22(29)16(13-26)11-14-1-8-19(9-2-14)33-23(30)15-3-5-17(25)6-4-15/h1-12H,(H,27,29)
InChIK	ABNJXHXPNZAICV-UHFFFAOYSA-N
TotalMolweight	526.729
Molweight	526.729
MonoisotopicMass	524.97271
CLogP	4.8284
CLogS	-7.27
H Acceptors	8
H Donors	1
TotalSurfaceArea	353.88
Relative PSA	0.25862
PolarSurfaceArea	125.01
Druglikeness	-8.5707
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.63636
Fragments	1
Non HAtoms	33
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	2
Symmetricatoms	4
Amides	1
AcidicOxygens	1
StereoCon

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1 - [4-[(E)-3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate | 2 - [4-[(E)-3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate

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