(E)-2-cyano-N-(2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
Formula:C17H10N3O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide |
| MolecularFormula | C17H10N3O3F3 |
| Smiles | N#C/C(/C(Nc(cccc1)c1[N+]([O-])=O)=O)=C\c1cccc(C(F)(F)F)c1 |
| InChI | InChI=1S/C17H10F3N3O3/c18-17(19,20)13-5-3-4-11(9-13)8-12(10-21)16(24)22-14-6-1-2-7-15(14)23(25)26/h1-9H,(H,22,24) |
| InChIK | OYZZIURWDJSTRP-UHFFFAOYSA-N |
| TotalMolweight | 361.278 |
| Molweight | 361.278 |
| MonoisotopicMass | 361.067426 |
| CLogP | 2.915 |
| CLogS | -5.008 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 261.78 |
| Relative PSA | 0.26159 |
| PolarSurfaceArea | 98.71 |
| Druglikeness | -14.041 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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