(E)-2-cyano-N-cyclohexyl-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
Formula:C20H19N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-N-cyclohexyl-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-cyclohexyl-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide |
| MolecularFormula | C20H19N3O4 |
| Smiles | N#C/C(/C(NC1CCCCC1)=O)=C\c1ccc(-c(cc2)ccc2[N+]([O-])=O)o1 |
| InChI | InChI=1S/C20H19N3O4/c21-13-15(20(24)22-16-4-2-1-3-5-16)12-18-10-11-19(27-18)14-6-8-17(9-7-14)23(25)26/h6-12,16H,1-5H2,(H,22,24) |
| InChIK | DOYGOQAWFDJPRF-UHFFFAOYSA-N |
| TotalMolweight | 365.388 |
| Molweight | 365.388 |
| MonoisotopicMass | 365.137557 |
| CLogP | 2.8526 |
| CLogS | -5.757 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 289.81 |
| Relative PSA | 0.28498 |
| PolarSurfaceArea | 111.85 |
| Druglikeness | -9.8979 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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