(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
Formula:C23H15N3O4ClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide |
| MolecularFormula | C23H15N3O4ClF |
| Smiles | N#C/C(/C(Nc(cc(cc1)[N+]([O-])=O)c1Cl)=O)=C\c(cc1)ccc1OCc(cc1)ccc1F |
| InChI | InChI=1S/C23H15ClFN3O4/c24-21-10-7-19(28(30)31)12-22(21)27-23(29)17(13-26)11-15-3-8-20(9-4-15)32-14-16-1-5-18(25)6-2-16/h1-12H,14H2,(H,27,29) |
| InChIK | BQCANYVCBBZSBT-UHFFFAOYSA-N |
| TotalMolweight | 451.84 |
| Molweight | 451.84 |
| MonoisotopicMass | 451.073512 |
| CLogP | 4.1216 |
| CLogS | -6.621 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 337.61 |
| Relative PSA | 0.23246 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -8.2851 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.625 |
| 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 | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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