[(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] thiolane-2-carboxylate
Formula:C13H13N2O2F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] thiolane-2-carboxylate is a drug-like molecule.
| MolName | [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] thiolane-2-carboxylate |
| MolecularFormula | C13H13N2O2F3S |
| Smiles | N/C(/c1ccc(C(F)(F)F)cc1)=N/OC(C1SCCC1)=O |
| InChI | InChI=1S/C13H13F3N2O2S/c14-13(15,16)9-5-3-8(4-6-9)11(17)18-20-12(19)10-2-1-7-21-10/h3-6,10H,1-2,7H2,(H2,17,18)/t10-/m0/s1 |
| InChIK | ZJHXHIKAHCQSRE-JTQLQIEISA-N |
| TotalMolweight | 318.318 |
| Molweight | 318.318 |
| MonoisotopicMass | 318.064982 |
| CLogP | 3.1244 |
| CLogS | -4.033 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 219.73 |
| Relative PSA | 0.30633 |
| PolarSurfaceArea | 89.98 |
| Druglikeness | -8.1109 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| StereoCon | racemate |
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1 - [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] thiolane-2-carboxylate | 2 - [(E)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] thiolane-2-carboxylate
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