[4-bromo-2-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate
Formula:C24H16N3O6BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[4-bromo-2-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate is not a drug-like molecule.
| MolName | [4-bromo-2-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate |
| MolecularFormula | C24H16N3O6BrS |
| Smiles | [O-][N+](c(cc1)ccc1S(Oc(cc1)c(/C=N\NC(c2cc3ccccc3cc2)=O)cc1Br)(=O)=O)=O |
| InChI | InChI=1S/C24H16BrN3O6S/c25-20-7-12-23(34-35(32,33)22-10-8-21(9-11-22)28(30)31)19(14-20)15-26-27-24(29)18-6-5-16-3-1-2-4-17(16)13-18/h1-15H,(H,27,29) |
| InChIK | MWFQWDYNYUKFNG-UHFFFAOYSA-N |
| TotalMolweight | 554.376 |
| Molweight | 554.376 |
| MonoisotopicMass | 552.994318 |
| CLogP | 5.0785 |
| CLogS | -7.395 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 362.23 |
| Relative PSA | 0.2899 |
| PolarSurfaceArea | 139.03 |
| Druglikeness | -9.1098 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-bromo-2-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate | 2 - [4-bromo-2-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate
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