[4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenyl] benzenesulfonate
Formula:C18H14N4O5S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenyl] benzenesulfonate is a drug-like molecule.
| MolName | [4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenyl] benzenesulfonate |
| MolecularFormula | C18H14N4O5S |
| Smiles | [O-][N+](c(cc1)cnc1N/N=C\c(cc1)ccc1OS(c1ccccc1)(=O)=O)=O |
| InChI | InChI=1S/C18H14N4O5S/c23-22(24)15-8-11-18(19-13-15)21-20-12-14-6-9-16(10-7-14)27-28(25,26)17-4-2-1-3-5-17/h1-13H,(H,19,21) |
| InChIK | HIUZBGGKXWUNEI-UHFFFAOYSA-N |
| TotalMolweight | 398.398 |
| Molweight | 398.398 |
| MonoisotopicMass | 398.068491 |
| CLogP | 4.1487 |
| CLogS | -4.113 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 290.01 |
| Relative PSA | 0.35495 |
| PolarSurfaceArea | 134.85 |
| Druglikeness | -8.3503 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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