[(E)-[amino-(2,6-dichlorophenyl)methylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate
Formula:C16H9N2O2Cl3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-(2,6-dichlorophenyl)methylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [(E)-[amino-(2,6-dichlorophenyl)methylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate |
| MolecularFormula | C16H9N2O2Cl3S |
| Smiles | N/C(/c(c(Cl)ccc1)c1Cl)=N/OC(c(sc1c2cccc1)c2Cl)=O |
| InChI | InChI=1S/C16H9Cl3N2O2S/c17-9-5-3-6-10(18)12(9)15(20)21-23-16(22)14-13(19)8-4-1-2-7-11(8)24-14/h1-7H,(H2,20,21) |
| InChIK | DLBYTAAIICTICY-UHFFFAOYSA-N |
| TotalMolweight | 399.684 |
| Molweight | 399.684 |
| MonoisotopicMass | 397.945029 |
| CLogP | 5.8113 |
| CLogS | -7.093 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 269.06 |
| Relative PSA | 0.26083 |
| PolarSurfaceArea | 92.92 |
| Druglikeness | -0.80677 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 3-halo-enone |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Symmetricatoms | 3 |
| StereoCon |
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1 - [(E)-[amino-(2,6-dichlorophenyl)methylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate | 2 - [(E)-[amino-(2,6-dichlorophenyl)methylidene]amino] 3-chloro-1-benzothiophene-2-carboxylate
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