(E)-N-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-1H-isothiochromen-4-imine
Formula:C16H10N3O5F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-1H-isothiochromen-4-imine is a drug-like molecule.
| MolName | (E)-N-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-1H-isothiochromen-4-imine |
| MolecularFormula | C16H10N3O5F3S |
| Smiles | [O-][N+](c1cc(C(F)(F)F)cc([N+]([O-])=O)c1O/N=C(/CSC1)\c2c1cccc2)=O |
| InChI | InChI=1S/C16H10F3N3O5S/c17-16(18,19)10-5-13(21(23)24)15(14(6-10)22(25)26)27-20-12-8-28-7-9-3-1-2-4-11(9)12/h1-6H,7-8H2 |
| InChIK | POYFRHHWQJLYND-UHFFFAOYSA-N |
| TotalMolweight | 413.331 |
| Molweight | 413.331 |
| MonoisotopicMass | 413.029326 |
| CLogP | 2.9992 |
| CLogS | -7.313 |
| H Acceptors | 8 |
| TotalSurfaceArea | 274.3 |
| Relative PSA | 0.36398 |
| PolarSurfaceArea | 138.53 |
| Druglikeness | -11.234 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 7 |
| AcidicOxygens | 2 |
| StereoCon |
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