[2-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
Formula:C21H17N3O6S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[2-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate is a drug-like molecule.
| MolName | [2-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate |
| MolecularFormula | C21H17N3O6S |
| Smiles | [O-][N+](c1ccc(CC(N/N=C\c(cccc2)c2OS(c2ccccc2)(=O)=O)=O)cc1)=O |
| InChI | InChI=1S/C21H17N3O6S/c25-21(14-16-10-12-18(13-11-16)24(26)27)23-22-15-17-6-4-5-9-20(17)30-31(28,29)19-7-2-1-3-8-19/h1-13,15H,14H2,(H,23,25) |
| InChIK | ALWYXWYQSISEPP-UHFFFAOYSA-N |
| TotalMolweight | 439.447 |
| Molweight | 439.447 |
| MonoisotopicMass | 439.083807 |
| CLogP | 3.157 |
| CLogS | -4.92 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 322.76 |
| Relative PSA | 0.32535 |
| PolarSurfaceArea | 139.03 |
| Druglikeness | -12.94 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate | 2 - [2-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
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