[2-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
Formula:C21H15N3O4S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[2-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is a drug-like molecule.
| MolName | [2-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate |
| MolecularFormula | C21H15N3O4S |
| Smiles | N#Cc(cc1)ccc1C(N/N=C\c(cccc1)c1OS(c1ccccc1)(=O)=O)=O |
| InChI | InChI=1S/C21H15N3O4S/c22-14-16-10-12-17(13-11-16)21(25)24-23-15-18-6-4-5-9-20(18)28-29(26,27)19-7-2-1-3-8-19/h1-13,15H,(H,24,25) |
| InChIK | QQXOGGGQDOJVOO-UHFFFAOYSA-N |
| TotalMolweight | 405.433 |
| Molweight | 405.433 |
| MonoisotopicMass | 405.078327 |
| CLogP | 3.9161 |
| CLogS | -5.268 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 307.04 |
| Relative PSA | 0.2871 |
| PolarSurfaceArea | 117 |
| Druglikeness | -12.659 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| StereoCon |
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1 - [2-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate | 2 - [2-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
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