5-nitro-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C17H10N3O3F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-nitro-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 5-nitro-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C17H10N3O3F3S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c1ccc(C(F)(F)F)cc1)=O)c2)=O |
| InChI | InChI=1S/C17H10F3N3O3S/c18-17(19,20)12-3-1-10(2-4-12)9-21-22-16(24)15-8-11-7-13(23(25)26)5-6-14(11)27-15/h1-9H,(H,22,24) |
| InChIK | MRDFDIZNTJVGNS-UHFFFAOYSA-N |
| TotalMolweight | 393.344 |
| Molweight | 393.344 |
| MonoisotopicMass | 393.039496 |
| CLogP | 4.0495 |
| CLogS | -6.308 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 270.66 |
| Relative PSA | 0.32066 |
| PolarSurfaceArea | 115.52 |
| Druglikeness | -6.5609 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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