3-[5-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C18H13N3O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C18H13N3O5 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c1ccc(-c2cc(C(O)=O)ccc2)o1)=O |
| InChI | InChI=1S/C18H13N3O5/c22-18(23)13-3-1-2-12(10-13)17-9-8-16(26-17)11-19-20-14-4-6-15(7-5-14)21(24)25/h1-11,20H,(H,22,23) |
| InChIK | JUPQYTORKCHMOD-UHFFFAOYSA-N |
| TotalMolweight | 351.317 |
| Molweight | 351.317 |
| MonoisotopicMass | 351.085522 |
| CLogP | 4.3433 |
| CLogS | -5.082 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 266.46 |
| Relative PSA | 0.35142 |
| PolarSurfaceArea | 120.65 |
| 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 | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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