(E)-7-[4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hept-5-enoic acid
Formula:C18H21O5F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-7-[4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hept-5-enoic acid is a drug-like molecule.
| MolName | (E)-7-[4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hept-5-enoic acid |
| MolecularFormula | C18H21O5F3 |
| Smiles | OC(CCC/C=C/CC1C(c(cccc2)c2O)OC(C(F)(F)F)OC1)=O |
| InChI | InChI=1S/C18H21F3O5/c19-18(20,21)17-25-11-12(7-3-1-2-4-10-15(23)24)16(26-17)13-8-5-6-9-14(13)22/h1,3,5-6,8-9,12,16-17,22H,2,4,7,10-11H2,(H,23,24) |
| InChIK | ZWAVGFSZMACJHA-UHFFFAOYSA-N |
| TotalMolweight | 374.354 |
| Molweight | 374.354 |
| MonoisotopicMass | 374.134109 |
| CLogP | 3.6723 |
| CLogS | -3.528 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 272.47 |
| Relative PSA | 0.21742 |
| PolarSurfaceArea | 75.99 |
| Druglikeness | -17.384 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 3 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 13 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (E)-7-[4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hept-5-enoic acid | 2 - (E)-7-[4-(2-hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]hept-5-enoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off