[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
Formula:C20H15N3O6S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is a drug-like molecule.
| MolName | [4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate |
| MolecularFormula | C20H15N3O6S |
| Smiles | [O-][N+](c1cccc(C(N/N=C\c(cc2)ccc2OS(c2ccccc2)(=O)=O)=O)c1)=O |
| InChI | InChI=1S/C20H15N3O6S/c24-20(16-5-4-6-17(13-16)23(25)26)22-21-14-15-9-11-18(12-10-15)29-30(27,28)19-7-2-1-3-8-19/h1-14H,(H,22,24) |
| InChIK | JPVAIRPGLPCVCU-UHFFFAOYSA-N |
| TotalMolweight | 425.42 |
| Molweight | 425.42 |
| MonoisotopicMass | 425.068157 |
| CLogP | 3.1589 |
| CLogS | -4.955 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 309 |
| Relative PSA | 0.33984 |
| PolarSurfaceArea | 139.03 |
| Druglikeness | -7.2104 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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