(E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
Formula:C23H15N3O4BrF
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide |
| MolecularFormula | C23H15N3O4BrF |
| Smiles | N#C/C(/C(Nc1cc([N+]([O-])=O)ccc1)=O)=C\c(cc(cc1)Br)c1OCc(cc1)ccc1F |
| InChI | InChI=1S/C23H15BrFN3O4/c24-18-6-9-22(32-14-15-4-7-19(25)8-5-15)16(11-18)10-17(13-26)23(29)27-20-2-1-3-21(12-20)28(30)31/h1-12H,14H2,(H,27,29) |
| InChIK | ANWONUZZQQBNJL-UHFFFAOYSA-N |
| TotalMolweight | 496.291 |
| Molweight | 496.291 |
| MonoisotopicMass | 495.022996 |
| CLogP | 4.2408 |
| CLogS | -6.719 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 340.82 |
| Relative PSA | 0.23027 |
| PolarSurfaceArea | 107.94 |
| Druglikeness | -10.153 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5625 |
| 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 | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide | 2 - (E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
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