3-[5-[(Z)-[(5-nitropyridine-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C18H12N4O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-[(5-nitropyridine-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(Z)-[(5-nitropyridine-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C18H12N4O6 |
| Smiles | [O-][N+](c(cc1)cnc1C(N/N=C\c1ccc(-c2cc(C(O)=O)ccc2)o1)=O)=O |
| InChI | InChI=1S/C18H12N4O6/c23-17(15-6-4-13(9-19-15)22(26)27)21-20-10-14-5-7-16(28-14)11-2-1-3-12(8-11)18(24)25/h1-10H,(H,21,23)(H,24,25) |
| InChIK | JBNCXCFLLLZPIV-UHFFFAOYSA-N |
| TotalMolweight | 380.315 |
| Molweight | 380.315 |
| MonoisotopicMass | 380.075686 |
| CLogP | 1.7571 |
| CLogS | -4.883 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 282.97 |
| Relative PSA | 0.41577 |
| PolarSurfaceArea | 150.61 |
| Druglikeness | 1.2565 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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