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

Formula:C27H15N3O5BrCl Mutagenic:low Tumorigenic:high Reproductive Effective:none [2-bromo-4-[(E)-3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate is not a drug-like molecule.

MolName	[2-bromo-4-[(E)-3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
MolecularFormula	C27H15N3O5BrCl
Smiles	N#C/C(/C(Nc(ccc(Cl)c1)c1[N+]([O-])=O)=O)=C\c(cc1)cc(Br)c1OC(c1cccc2ccccc12)=O
InChI	InChI=1S/C27H15BrClN3O5/c28-22-13-16(12-18(15-30)26(33)31-23-10-9-19(29)14-24(23)32(35)36)8-11-25(22)37-27(34)21-7-3-5-17-4-1-2-6-20(17)21/h1-14H,(H,31,33)
InChIK	SKHDSXHBVUQMAX-UHFFFAOYSA-N
TotalMolweight	576.789
Molweight	576.789
MonoisotopicMass	574.98836
CLogP	6.0228
CLogS	-8.876
H Acceptors	8
H Donors	1
TotalSurfaceArea	388.48
Relative PSA	0.23558
PolarSurfaceArea	125.01
Druglikeness	-8.5707
Mutagenic	low
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.54054
Fragments	1
Non HAtoms	37
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	22
Sp3Atoms	2
Amides	1
AcidicOxygens	1
StereoCon

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

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