(E)-3-[4-(3-fluoropropoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
Formula:C18H16NO4F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-(3-fluoropropoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-[4-(3-fluoropropoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one |
| MolecularFormula | C18H16NO4F |
| Smiles | [O-][N+](c(cc1)ccc1C(/C=C/c(cc1)ccc1OCCCF)=O)=O |
| InChI | InChI=1S/C18H16FNO4/c19-12-1-13-24-17-9-2-14(3-10-17)4-11-18(21)15-5-7-16(8-6-15)20(22)23/h2-11H,1,12-13H2 |
| InChIK | JMQYJKAWEUOBSR-UHFFFAOYSA-N |
| TotalMolweight | 329.326 |
| Molweight | 329.326 |
| MonoisotopicMass | 329.106337 |
| CLogP | 2.9473 |
| CLogS | -4.963 |
| H Acceptors | 5 |
| TotalSurfaceArea | 258.57 |
| Relative PSA | 0.20675 |
| PolarSurfaceArea | 72.12 |
| Druglikeness | -6.7499 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.75 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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