1-(4-Hydroxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID: 3902594
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| Compound Synonyms | 1-(4-hydroxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol, CHEMBL4569149, STK191391, AKOS005413477 |
|---|---|
| Topological Polar Surface Area | 82.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-hydroxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | True |
| Molecular Formula | C16H17NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFVHBGRIYWENGB-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 1-(4-Hydroxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 287.116 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 287.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 287.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1281101428571425 |
| Inchi | InChI=1S/C16H17NO4/c1-21-15-7-10(2-3-12(15)18)16-11-8-14(20)13(19)6-9(11)4-5-17-16/h2-3,6-8,16-20H,4-5H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C2C3=CC(=C(C=C3CCN2)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients