[2-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate
Formula:C20H14N3O6ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate is a drug-like molecule.
| MolName | [2-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate |
| MolecularFormula | C20H14N3O6ClS |
| Smiles | [O-][N+](c(cc1)ccc1S(Oc1c(/C=N\NC(c2cccc(Cl)c2)=O)cccc1)(=O)=O)=O |
| InChI | InChI=1S/C20H14ClN3O6S/c21-16-6-3-5-14(12-16)20(25)23-22-13-15-4-1-2-7-19(15)30-31(28,29)18-10-8-17(9-11-18)24(26)27/h1-13H,(H,23,25) |
| InChIK | KBSISOVIQMWMBU-UHFFFAOYSA-N |
| TotalMolweight | 459.865 |
| Molweight | 459.865 |
| MonoisotopicMass | 459.029184 |
| CLogP | 3.7649 |
| CLogS | -5.691 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 324.42 |
| Relative PSA | 0.32369 |
| PolarSurfaceArea | 139.03 |
| Druglikeness | -6.1178 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| 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 |
Click to Load Molecule:
1 - [2-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate | 2 - [2-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off