(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
Formula:C23H16N3O5F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C23H16N3O5F |
| Smiles | N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1O)=O)=C\c(cc1)ccc1OCc(cc1)ccc1F |
| InChI | InChI=1S/C23H16FN3O5/c24-18-5-1-16(2-6-18)14-32-20-8-3-15(4-9-20)11-17(13-25)23(29)26-21-10-7-19(27(30)31)12-22(21)28/h1-12,28H,14H2,(H,26,29) |
| InChIK | JKSFCHKLLAOHDC-UHFFFAOYSA-N |
| TotalMolweight | 433.394 |
| Molweight | 433.394 |
| MonoisotopicMass | 433.1074 |
| CLogP | 3.1699 |
| CLogS | -5.589 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 328.54 |
| Relative PSA | 0.27875 |
| PolarSurfaceArea | 128.17 |
| Druglikeness | -8.3282 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.65625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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