[2,6-dibromo-4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenyl] benzenesulfonate
Formula:C18H12N4O5Br2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[2,6-dibromo-4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenyl] benzenesulfonate is not a drug-like molecule.
| MolName | [2,6-dibromo-4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenyl] benzenesulfonate |
| MolecularFormula | C18H12N4O5Br2S |
| Smiles | [O-][N+](c(cc1)cnc1N/N=C\c(cc1Br)cc(Br)c1OS(c1ccccc1)(=O)=O)=O |
| InChI | InChI=1S/C18H12Br2N4O5S/c19-15-8-12(10-22-23-17-7-6-13(11-21-17)24(25)26)9-16(20)18(15)29-30(27,28)14-4-2-1-3-5-14/h1-11H,(H,21,23) |
| InChIK | QQHVYOUZWNFPRI-UHFFFAOYSA-N |
| TotalMolweight | 556.19 |
| Molweight | 556.19 |
| MonoisotopicMass | 553.889513 |
| CLogP | 5.5991 |
| CLogS | -5.781 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 327.27 |
| Relative PSA | 0.31454 |
| PolarSurfaceArea | 134.85 |
| Druglikeness | -10.136 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2,6-dibromo-4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenyl] benzenesulfonate | 2 - [2,6-dibromo-4-[(Z)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]phenyl] benzenesulfonate
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