1-(3,4,5-Trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID: 3701271
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| Compound Synonyms | 1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol, CHEMBL4444683, STK922111, AKOS002212494, AKOS016307422 |
|---|---|
| Topological Polar Surface Area | 80.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 395.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Is Pains | True |
| Molecular Formula | C18H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FLBYWUCSQUTDBU-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 1-(3,4,5-Trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 331.142 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 331.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 331.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3990816000000006 |
| Inchi | InChI=1S/C18H21NO5/c1-22-15-7-11(8-16(23-2)18(15)24-3)17-12-9-14(21)13(20)6-10(12)4-5-19-17/h6-9,17,19-21H,4-5H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C3=CC(=C(C=C3CCN2)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients