[(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-chlorothiophene-2-carboxylate
Formula:C13H8N2O2ClF3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
[(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-chlorothiophene-2-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-chlorothiophene-2-carboxylate |
| MolecularFormula | C13H8N2O2ClF3S |
| Smiles | N/C(/c1ccc(C(F)(F)F)cc1)=N/OC(c(scc1)c1Cl)=O |
| InChI | InChI=1S/C13H8ClF3N2O2S/c14-9-5-6-22-10(9)12(20)21-19-11(18)7-1-3-8(4-2-7)13(15,16)17/h1-6H,(H2,18,19) |
| InChIK | DUHPSFJWUUCKPM-UHFFFAOYSA-N |
| TotalMolweight | 348.732 |
| Molweight | 348.732 |
| MonoisotopicMass | 347.994709 |
| CLogP | 4.393 |
| CLogS | -5.06 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 233.08 |
| Relative PSA | 0.3011 |
| PolarSurfaceArea | 92.92 |
| Druglikeness | -7.94 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 3-halo-enone |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-chlorothiophene-2-carboxylate | 2 - [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 3-chlorothiophene-2-carboxylate
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