3-[5-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C17H12N4O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C17H12N4O5 |
| Smiles | [O-][N+](c(cc1)cnc1N/N=C\c1ccc(-c2cc(C(O)=O)ccc2)o1)=O |
| InChI | InChI=1S/C17H12N4O5/c22-17(23)12-3-1-2-11(8-12)15-6-5-14(26-15)10-19-20-16-7-4-13(9-18-16)21(24)25/h1-10H,(H,18,20)(H,22,23) |
| InChIK | UJCGINKTRBXMAN-UHFFFAOYSA-N |
| TotalMolweight | 352.305 |
| Molweight | 352.305 |
| MonoisotopicMass | 352.080771 |
| CLogP | 3.6938 |
| CLogS | -4.812 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 265.22 |
| Relative PSA | 0.39443 |
| PolarSurfaceArea | 133.54 |
| Druglikeness | -0.84463 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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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