N-[(E)-2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline
Formula:C15H10N2O5ClF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline is a drug-like molecule.
| MolName | N-[(E)-2-(4-chlorophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline |
| MolecularFormula | C15H10N2O5ClF3S |
| Smiles | [O-][N+](/C(/S(c(cc1)ccc1Cl)(=O)=O)=C\Nc(cc1)ccc1OC(F)(F)F)=O |
| InChI | InChI=1S/C15H10ClF3N2O5S/c16-10-1-7-13(8-2-10)27(24,25)14(21(22)23)9-20-11-3-5-12(6-4-11)26-15(17,18)19/h1-9,20H |
| InChIK | LPTOCIOTHWMNHL-UHFFFAOYSA-N |
| TotalMolweight | 422.766 |
| Molweight | 422.766 |
| MonoisotopicMass | 421.995104 |
| CLogP | 2.6511 |
| CLogS | -5.968 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 276.32 |
| Relative PSA | 0.29118 |
| PolarSurfaceArea | 109.6 |
| Druglikeness | -16.873 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 7 |
| AcidicOxygens | 1 |
| StereoCon |
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