(E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-phenylprop-2-en-1-one
Formula:C21H14NO4F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-phenylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-phenylprop-2-en-1-one |
| MolecularFormula | C21H14NO4F |
| Smiles | [O-][N+](c(cc(/C=C/C(c1ccccc1)=O)cc1)c1Oc(cc1)ccc1F)=O |
| InChI | InChI=1S/C21H14FNO4/c22-17-8-10-18(11-9-17)27-21-13-7-15(14-19(21)23(25)26)6-12-20(24)16-4-2-1-3-5-16/h1-14H |
| InChIK | VHRWKGKBNIKHMS-UHFFFAOYSA-N |
| TotalMolweight | 363.343 |
| Molweight | 363.343 |
| MonoisotopicMass | 363.090687 |
| CLogP | 3.8786 |
| CLogS | -6.911 |
| H Acceptors | 5 |
| TotalSurfaceArea | 277.05 |
| Relative PSA | 0.19296 |
| PolarSurfaceArea | 72.12 |
| Druglikeness | -6.3703 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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