4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-nitrophenolate

Formula:C16H9N3O4Br Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-nitrophenolate is a drug-like molecule.

MolName	4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-nitrophenolate
MolecularFormula	C16H9N3O4Br
Smiles	N#C/C(/C(Nc1cccc(Br)c1)=O)=C\c(cc1)cc([N+]([O-])=O)c1[O-]
InChI	InChI=1S/C16H10BrN3O4/c17-12-2-1-3-13(8-12)19-16(22)11(9-18)6-10-4-5-15(21)14(7-10)20(23)24/h1-8,21H,(H,19,22)/p-1
InChIK	IRHUPGJDCPLGAD-UHFFFAOYSA-M
TotalMolweight	387.168
Molweight	387.168
MonoisotopicMass	385.977643
CLogP	0.8682
CLogS	-4.768
H Acceptors	7
H Donors	1
TotalSurfaceArea	258.48
Relative PSA	0.32018
PolarSurfaceArea	121.77
Druglikeness	-8.6194
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.54167
Fragments	1
Non HAtoms	24
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Amides	1
AcidicOxygens	1
StereoCon

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