[(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-chlorothiophene-2-carboxylate
Formula:C12H8N2O2Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-chlorothiophene-2-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-chlorothiophene-2-carboxylate |
| MolecularFormula | C12H8N2O2Cl2S |
| Smiles | N/C(/c(cc1)ccc1Cl)=N/OC(c(scc1)c1Cl)=O |
| InChI | InChI=1S/C12H8Cl2N2O2S/c13-8-3-1-7(2-4-8)11(15)16-18-12(17)10-9(14)5-6-19-10/h1-6H,(H2,15,16) |
| InChIK | PVVOIYZYJNXBEQ-UHFFFAOYSA-N |
| TotalMolweight | 315.18 |
| Molweight | 315.18 |
| MonoisotopicMass | 313.968352 |
| CLogP | 4.1507 |
| CLogS | -5.018 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 219.04 |
| Relative PSA | 0.3204 |
| PolarSurfaceArea | 92.92 |
| Druglikeness | -0.75 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 3-halo-enone |
| Shape Index | 0.63158 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-chlorothiophene-2-carboxylate | 2 - [(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-chlorothiophene-2-carboxylate
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