5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonic acid
Formula:C12H9N3O7S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonic acid is a drug-like molecule.
| MolName | 5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonic acid |
| MolecularFormula | C12H9N3O7S |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C\c(o1)ccc1S(O)(=O)=O)=O)=O |
| InChI | InChI=1S/C12H9N3O7S/c16-12(8-1-3-9(4-2-8)15(17)18)14-13-7-10-5-6-11(22-10)23(19,20)21/h1-7H,(H,14,16)(H,19,20,21) |
| InChIK | CAMSBXSBXDJYPZ-UHFFFAOYSA-N |
| TotalMolweight | 339.283 |
| Molweight | 339.283 |
| MonoisotopicMass | 339.016122 |
| CLogP | -0.6632 |
| CLogS | -2.232 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 235.28 |
| Relative PSA | 0.51947 |
| PolarSurfaceArea | 163.17 |
| Druglikeness | -6.8177 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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