[(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 3-chlorothiophene-2-carboxylate
Formula:C14H7N2O2ClF6S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 3-chlorothiophene-2-carboxylate is not a drug-like molecule.
| MolName | [(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 3-chlorothiophene-2-carboxylate |
| MolecularFormula | C14H7N2O2ClF6S |
| Smiles | N/C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N/OC(c(scc1)c1Cl)=O |
| InChI | InChI=1S/C14H7ClF6N2O2S/c15-9-1-2-26-10(9)12(24)25-23-11(22)6-3-7(13(16,17)18)5-8(4-6)14(19,20)21/h1-5H,(H2,22,23) |
| InChIK | COBMFGBAMPMYJG-UHFFFAOYSA-N |
| TotalMolweight | 416.729 |
| Molweight | 416.729 |
| MonoisotopicMass | 415.982093 |
| CLogP | 5.2413 |
| CLogS | -5.838 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 262.54 |
| Relative PSA | 0.26731 |
| PolarSurfaceArea | 92.92 |
| Druglikeness | -7.94 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 3-halo-enone |
| Shape Index | 0.46154 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
| StereoCon |
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1 - [(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 3-chlorothiophene-2-carboxylate | 2 - [(E)-[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]amino] 3-chlorothiophene-2-carboxylate
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