[4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
Formula:C16H13N3O4S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is a drug-like molecule.
| MolName | [4-[(Z)-[(2-cyanoacetyl)hydrazinylidene]methyl]phenyl] benzenesulfonate |
| MolecularFormula | C16H13N3O4S |
| Smiles | N#CCC(N/N=C\c(cc1)ccc1OS(c1ccccc1)(=O)=O)=O |
| InChI | InChI=1S/C16H13N3O4S/c17-11-10-16(20)19-18-12-13-6-8-14(9-7-13)23-24(21,22)15-4-2-1-3-5-15/h1-9,12H,10H2,(H,19,20) |
| InChIK | XKVRZOUZLOMPQF-UHFFFAOYSA-N |
| TotalMolweight | 343.362 |
| Molweight | 343.362 |
| MonoisotopicMass | 343.062677 |
| CLogP | 2.3367 |
| CLogS | -3.743 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 261.04 |
| Relative PSA | 0.33769 |
| PolarSurfaceArea | 117 |
| Druglikeness | -8.1178 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| StereoCon |
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