[4-bromo-2-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenyl] benzenesulfonate
Formula:C18H13N4O5BrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[4-bromo-2-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenyl] benzenesulfonate is a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenyl] benzenesulfonate |
| MolecularFormula | C18H13N4O5BrS |
| Smiles | [O-][N+](c(cc1)cnc1N/N=C\c(cc(cc1)Br)c1OS(c1ccccc1)(=O)=O)=O |
| InChI | InChI=1S/C18H13BrN4O5S/c19-14-6-8-17(28-29(26,27)16-4-2-1-3-5-16)13(10-14)11-21-22-18-9-7-15(12-20-18)23(24)25/h1-12H,(H,20,22) |
| InChIK | CYBOEDAWKQPSDY-UHFFFAOYSA-N |
| TotalMolweight | 477.294 |
| Molweight | 477.294 |
| MonoisotopicMass | 475.979002 |
| CLogP | 4.8739 |
| CLogS | -4.947 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 308.64 |
| Relative PSA | 0.33353 |
| PolarSurfaceArea | 134.85 |
| Druglikeness | -10.197 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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