[4-[(Z)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenyl] 3-nitrobenzenesulfonate
Formula:C23H17N3O7S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenyl] 3-nitrobenzenesulfonate is not a drug-like molecule.
| MolName | [4-[(Z)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenyl] 3-nitrobenzenesulfonate |
| MolecularFormula | C23H17N3O7S2 |
| Smiles | [O-][N+](c1cccc(S(Oc2ccc(/C=N\NS(c3cc4ccccc4cc3)(=O)=O)cc2)(=O)=O)c1)=O |
| InChI | InChI=1S/C23H17N3O7S2/c27-26(28)20-6-3-7-23(15-20)35(31,32)33-21-11-8-17(9-12-21)16-24-25-34(29,30)22-13-10-18-4-1-2-5-19(18)14-22/h1-16,25H |
| InChIK | KKDZQPQDAASWSZ-UHFFFAOYSA-N |
| TotalMolweight | 511.534 |
| Molweight | 511.534 |
| MonoisotopicMass | 511.050792 |
| CLogP | 3.4288 |
| CLogS | -4.756 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 354.43 |
| Relative PSA | 0.34012 |
| PolarSurfaceArea | 164.48 |
| Druglikeness | -8.0983 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [4-[(Z)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenyl] 3-nitrobenzenesulfonate | 2 - [4-[(Z)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenyl] 3-nitrobenzenesulfonate
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