1,2,3,4-Tetrahydroisoquinolin-6,7-diol, 1-[3-hydroxyphenyl]-
PubChem CID: 596234
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| Compound Synonyms | CHEMBL4575660, APWWKKZTCNEBMI-UHFFFAOYSA-N, 1,2,3,4-Tetrahydroisoquinolin-6,7-diol, 1-[3-hydroxyphenyl]-, 1-(3-Hydroxyphenyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol # |
|---|---|
| Topological Polar Surface Area | 72.7 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H15NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APWWKKZTCNEBMI-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -2.376 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.031 |
| Compound Name | 1,2,3,4-Tetrahydroisoquinolin-6,7-diol, 1-[3-hydroxyphenyl]- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 257.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 257.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 257.279 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.065060221052631 |
| Inchi | InChI=1S/C15H15NO3/c17-11-3-1-2-10(6-11)15-12-8-14(19)13(18)7-9(12)4-5-16-15/h1-3,6-8,15-19H,4-5H2 |
| Smiles | C1CNC(C2=CC(=C(C=C21)O)O)C3=CC(=CC=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients