1,3-benzodioxol-5-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
Formula:C17H11O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
1,3-benzodioxol-5-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is a drug-like molecule.
| MolName | 1,3-benzodioxol-5-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate |
| MolecularFormula | C17H11O4F3 |
| Smiles | O=C(/C=C/c1cccc(C(F)(F)F)c1)Oc(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C17H11F3O4/c18-17(19,20)12-3-1-2-11(8-12)4-7-16(21)24-13-5-6-14-15(9-13)23-10-22-14/h1-9H,10H2 |
| InChIK | LWISZUXYVOYKHP-UHFFFAOYSA-N |
| TotalMolweight | 336.264 |
| Molweight | 336.264 |
| MonoisotopicMass | 336.060944 |
| CLogP | 4.379 |
| CLogS | -4.945 |
| H Acceptors | 4 |
| TotalSurfaceArea | 236.99 |
| Relative PSA | 0.18161 |
| PolarSurfaceArea | 44.76 |
| Druglikeness | -10.487 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| StereoCon |
Click to Load Molecule:
1 - 1,3-benzodioxol-5-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate | 2 - 1,3-benzodioxol-5-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off