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C21H12N3O6Br | Cheminformatics
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4-[[(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid

Molecular 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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