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

Formula:C23H13N4O7Br Mutagenic:none Tumorigenic:none Reproductive Effective:none [4-[(E)-3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate is not a drug-like molecule.

MolName	[4-[(E)-3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
MolecularFormula	C23H13N4O7Br
Smiles	N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Br)=O)=C\c(cc1)ccc1OC(c1cc([N+]([O-])=O)ccc1)=O
InChI	InChI=1S/C23H13BrN4O7/c24-20-12-18(28(33)34)6-9-21(20)26-22(29)16(13-25)10-14-4-7-19(8-5-14)35-23(30)15-2-1-3-17(11-15)27(31)32/h1-12H,(H,26,29)
InChIK	XIWZBSPCTOYUML-UHFFFAOYSA-N
TotalMolweight	537.281
Molweight	537.281
MonoisotopicMass	535.996762
CLogP	3.3008
CLogS	-6.994
H Acceptors	11
H Donors	1
TotalSurfaceArea	362.13
Relative PSA	0.33673
PolarSurfaceArea	170.83
Druglikeness	-8.6514
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.6
Fragments	1
Non HAtoms	35
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	3
Symmetricatoms	2
Amides	1
AcidicOxygens	2
StereoCon

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

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