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

Formula:C23H13N3O5Cl2 Mutagenic:none Tumorigenic:none Reproductive Effective:none [4-[(E)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate is a drug-like molecule.

MolName	[4-[(E)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
MolecularFormula	C23H13N3O5Cl2
Smiles	N#C/C(/C(Nc1cccc(Cl)c1Cl)=O)=C\c(cc1)ccc1OC(c(cccc1)c1[N+]([O-])=O)=O
InChI	InChI=1S/C23H13Cl2N3O5/c24-18-5-3-6-19(21(18)25)27-22(29)15(13-26)12-14-8-10-16(11-9-14)33-23(30)17-4-1-2-7-20(17)28(31)32/h1-12H,(H,27,29)
InChIK	SJULAIQJMJMENB-UHFFFAOYSA-N
TotalMolweight	482.278
Molweight	482.278
MonoisotopicMass	481.023226
CLogP	4.7092
CLogS	-7.172
H Acceptors	8
H Donors	1
TotalSurfaceArea	350.67
Relative PSA	0.26099
PolarSurfaceArea	125.01
Druglikeness	-6.7807
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	low
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.54545
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	2
Amides	1
AcidicOxygens	1
StereoCon

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