5-nitro-N-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
Formula:C16H9N2O3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-nitro-N-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 5-nitro-N-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C16H9N2O3F3S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(Nc1ccc(C(F)(F)F)cc1)=O)c2)=O |
| InChI | InChI=1S/C16H9F3N2O3S/c17-16(18,19)10-1-3-11(4-2-10)20-15(22)14-8-9-7-12(21(23)24)5-6-13(9)25-14/h1-8H,(H,20,22) |
| InChIK | OQLJQEAPRJFGHY-UHFFFAOYSA-N |
| TotalMolweight | 366.318 |
| Molweight | 366.318 |
| MonoisotopicMass | 366.028597 |
| CLogP | 3.655 |
| CLogS | -5.715 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 245.9 |
| Relative PSA | 0.30614 |
| PolarSurfaceArea | 103.16 |
| Druglikeness | -9.5863 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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