4-chloro-2-nitro-6-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenolate
Formula:C12H7N3O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-chloro-2-nitro-6-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenolate is a drug-like molecule.
| MolName | 4-chloro-2-nitro-6-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenolate |
| MolecularFormula | C12H7N3O4ClS |
| Smiles | [O-]c(c(/C=N\NC(c1cccs1)=O)cc(Cl)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C12H8ClN3O4S/c13-8-4-7(11(17)9(5-8)16(19)20)6-14-15-12(18)10-2-1-3-21-10/h1-6,17H,(H,15,18)/p-1 |
| InChIK | PMEGOSQDNRUIBN-UHFFFAOYSA-M |
| TotalMolweight | 324.724 |
| Molweight | 324.724 |
| MonoisotopicMass | 323.984579 |
| CLogP | 0.8289 |
| CLogS | -4.631 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 229.55 |
| Relative PSA | 0.4403 |
| PolarSurfaceArea | 138.58 |
| Druglikeness | 1.1255 |
| Mutagenic | none |
| 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 | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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