6,7-Dimethoxy-2-methylisoquinolin-1(2H)-one
PubChem CID: 11367984
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| Compound Synonyms | 20323-75-5, 6,7-Dimethoxy-2-methylisoquinolin-1(2H)-one, 6,7-dimethoxy-2-methylisoquinolin-1-one, 1-OXO-2-METHYL-6,7-DIMETHOXY-1,2-DIHYDROISOQUINOLINE, 6,7-dimethoxy-2-methyl-1(2H)-isoquinolinone, SCHEMBL16328854, DTXSID20463739, G75125, 1(2H)-Isoquinolinone, 6,7-dimethoxy-2-methyl-, 1-oxo-6,7-dimethoxy-2-methyl-1,2-dihydroisoquinoline |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dimethoxy-2-methylisoquinolin-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C12H13NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCHLTWGUUUDWFP-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.273 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.664 |
| Compound Name | 6,7-Dimethoxy-2-methylisoquinolin-1(2H)-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 219.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 219.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 219.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2307879999999995 |
| Inchi | InChI=1S/C12H13NO3/c1-13-5-4-8-6-10(15-2)11(16-3)7-9(8)12(13)14/h4-7H,1-3H3 |
| Smiles | CN1C=CC2=CC(=C(C=C2C1=O)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Hortorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Doronicum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Characias (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lithocarpus Haipinii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Oxytropis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sphaerophysa Salsula (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Strychnos Gossweileri (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Thalictrum Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients