1-(2-Methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID: 82021510
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| Compound Synonyms | CHEMBL4438390, BDBM50530831 |
|---|---|
| Topological Polar Surface Area | 52.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 232.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C13H19NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JTQIDIWFNQOTSR-UHFFFAOYSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -0.424 |
| Rotatable Bond Count | 2.0 |
| Logd | -1.13 |
| Compound Name | 1-(2-Methylpropyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 221.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 221.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 221.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8317599999999996 |
| Inchi | InChI=1S/C13H19NO2/c1-8(2)5-11-10-7-13(16)12(15)6-9(10)3-4-14-11/h6-8,11,14-16H,3-5H2,1-2H3 |
| Smiles | CC(C)CC1C2=CC(=C(C=C2CCN1)O)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