(E)-2-cyano-N-(2-fluoro-5-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
Formula:C20H11N4O6F
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-N-(2-fluoro-5-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(2-fluoro-5-nitrophenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide |
| MolecularFormula | C20H11N4O6F |
| Smiles | N#C/C(/C(Nc(cc(cc1)[N+]([O-])=O)c1F)=O)=C\c1ccc(-c2cc([N+]([O-])=O)ccc2)o1 |
| InChI | InChI=1S/C20H11FN4O6/c21-17-6-4-15(25(29)30)10-18(17)23-20(26)13(11-22)9-16-5-7-19(31-16)12-2-1-3-14(8-12)24(27)28/h1-10H,(H,23,26) |
| InChIK | KTZJYBDNAIXOSF-UHFFFAOYSA-N |
| TotalMolweight | 422.327 |
| Molweight | 422.327 |
| MonoisotopicMass | 422.066264 |
| CLogP | 2.1848 |
| CLogS | -6.464 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 311.79 |
| Relative PSA | 0.36246 |
| PolarSurfaceArea | 157.67 |
| Druglikeness | -7.1432 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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