[(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
Formula:C13H13N2O2F3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate is a drug-like molecule.
| MolName | [(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate |
| MolecularFormula | C13H13N2O2F3S2 |
| Smiles | N/C(/C1SCCSC1)=N/OC(c1cc(C(F)(F)F)ccc1)=O |
| InChI | InChI=1S/C13H13F3N2O2S2/c14-13(15,16)9-3-1-2-8(6-9)12(19)20-18-11(17)10-7-21-4-5-22-10/h1-3,6,10H,4-5,7H2,(H2,17,18)/t10-/m0/s1 |
| InChIK | NSIQXDCZUHYZSV-JTQLQIEISA-N |
| TotalMolweight | 350.384 |
| Molweight | 350.384 |
| MonoisotopicMass | 350.037052 |
| CLogP | 2.7093 |
| CLogS | -4.1 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 237.22 |
| Relative PSA | 0.35747 |
| PolarSurfaceArea | 115.28 |
| Druglikeness | -15.3 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| StereoCon | racemate |
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1 - [(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate | 2 - [(E)-[amino(1,4-dithian-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
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