[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate
Formula:C20H15N3O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate is a drug-like molecule.
| MolName | [4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C20H15N3O6S |
| Smiles | [O-][N+](c1cccc(C(Oc2ccc(/C=N\NS(c3ccccc3)(=O)=O)cc2)=O)c1)=O |
| InChI | InChI=1S/C20H15N3O6S/c24-20(16-5-4-6-17(13-16)23(25)26)29-18-11-9-15(10-12-18)14-21-22-30(27,28)19-7-2-1-3-8-19/h1-14,22H |
| InChIK | YXOTWCOWJVDLTK-UHFFFAOYSA-N |
| TotalMolweight | 425.42 |
| Molweight | 425.42 |
| MonoisotopicMass | 425.068157 |
| CLogP | 2.786 |
| CLogS | -3.846 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 309 |
| Relative PSA | 0.33984 |
| PolarSurfaceArea | 139.03 |
| Druglikeness | -10.53 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; 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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1 - [4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate | 2 - [4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]phenyl] 3-nitrobenzoate
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