4-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid

Formula:C21H12N3O6Br Mutagenic:high Tumorigenic:high Reproductive Effective:none 4-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid is a drug-like molecule.

MolName	4-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
MolecularFormula	C21H12N3O6Br
Smiles	N#C/C(/C(Nc(cc1)ccc1C(O)=O)=O)=C\c1ccc(-c(ccc([N+]([O-])=O)c2)c2Br)o1
InChI	InChI=1S/C21H12BrN3O6/c22-18-10-15(25(29)30)5-7-17(18)19-8-6-16(31-19)9-13(11-23)20(26)24-14-3-1-12(2-4-14)21(27)28/h1-10H,(H,24,26)(H,27,28)
InChIK	HXRGHAFUORWWBR-UHFFFAOYSA-N
TotalMolweight	482.245
Molweight	482.245
MonoisotopicMass	480.990948
CLogP	3.2159
CLogS	-6.537
H Acceptors	9
H Donors	2
TotalSurfaceArea	324.5
Relative PSA	0.33507
PolarSurfaceArea	149.15
Druglikeness	-7.61
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.6129
Fragments	1
Non HAtoms	31
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	2
Symmetricatoms	2
Amides	1
AcidicOxygens	2
StereoCon

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1 - 4-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid | 2 - 4-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid

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