[4-[(E)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate

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

MolName	[4-[(E)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate
MolecularFormula	C23H13N3O5BrCl
Smiles	N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Cl)=O)=C\c(cc1)ccc1OC(c(cc1)ccc1Br)=O
InChI	InChI=1S/C23H13BrClN3O5/c24-17-5-3-15(4-6-17)23(30)33-19-8-1-14(2-9-19)11-16(13-26)22(29)27-21-10-7-18(28(31)32)12-20(21)25/h1-12H,(H,27,29)
InChIK	GXPCFFCTYCWJAS-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	low
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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