(E)-2-cyano-N-(4-nitrophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
Formula:C21H12N3O4F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-N-(4-nitrophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(4-nitrophenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide |
| MolecularFormula | C21H12N3O4F3 |
| Smiles | N#C/C(/C(Nc(cc1)ccc1[N+]([O-])=O)=O)=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 |
| InChI | InChI=1S/C21H12F3N3O4/c22-21(23,24)15-3-1-2-13(10-15)19-9-8-18(31-19)11-14(12-25)20(28)26-16-4-6-17(7-5-16)27(29)30/h1-11H,(H,26,28) |
| InChIK | VOYXWUFZLZEMOU-UHFFFAOYSA-N |
| TotalMolweight | 427.337 |
| Molweight | 427.337 |
| MonoisotopicMass | 427.077991 |
| CLogP | 3.8539 |
| CLogS | -6.468 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 311.23 |
| Relative PSA | 0.26537 |
| PolarSurfaceArea | 111.85 |
| Druglikeness | -12.993 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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