1-[6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-(3-hydroxy-4-methoxyphenyl)ethane-1,2-dione
PubChem CID: 14335740
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-(3-hydroxy-4-methoxyphenyl)ethane-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XPCLOKYAUORXHJ-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.943 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.592 |
| Compound Name | 1-[6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-2-(3-hydroxy-4-methoxyphenyl)ethane-1,2-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 371.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6727006888888893 |
| Inchi | InChI=1S/C20H21NO6/c1-21(2)7-6-12-9-17-18(27-11-26-17)10-14(12)20(24)19(23)13-4-5-16(25-3)15(22)8-13/h4-5,8-10,22H,6-7,11H2,1-3H3 |
| Smiles | CN(C)CCC1=CC2=C(C=C1C(=O)C(=O)C3=CC(=C(C=C3)OC)O)OCO2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phleum Pratense (Plant) Rel Props:Source_db:cmaup_ingredients