[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate
Formula:C20H14N3O6BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate is not a drug-like molecule.
| MolName | [3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate |
| MolecularFormula | C20H14N3O6BrS |
| Smiles | [O-][N+](c(cc1)ccc1S(Oc1cccc(/C=N\NC(c2cccc(Br)c2)=O)c1)(=O)=O)=O |
| InChI | InChI=1S/C20H14BrN3O6S/c21-16-5-2-4-15(12-16)20(25)23-22-13-14-3-1-6-18(11-14)30-31(28,29)19-9-7-17(8-10-19)24(26)27/h1-13H,(H,23,25) |
| InChIK | REJCRQGWIVQVOP-UHFFFAOYSA-N |
| TotalMolweight | 504.316 |
| Molweight | 504.316 |
| MonoisotopicMass | 502.978668 |
| CLogP | 3.8841 |
| CLogS | -5.789 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 327.63 |
| Relative PSA | 0.32051 |
| PolarSurfaceArea | 139.03 |
| Druglikeness | -9.541 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate | 2 - [3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate
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