1-[5-(Hydroxymethyl)furan-2-yl]-3,4-dihydroisoquinoline-6,7-diol
PubChem CID: 141486998
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| Compound Synonyms | CHEMBL4293893 |
|---|---|
| Topological Polar Surface Area | 86.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[5-(hydroxymethyl)furan-2-yl]-3,4-dihydroisoquinoline-6,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C14H13NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWOFOGQFTHJPAW-UHFFFAOYSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -2.292 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.485 |
| Compound Name | 1-[5-(Hydroxymethyl)furan-2-yl]-3,4-dihydroisoquinoline-6,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 259.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 259.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 259.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.462039252631578 |
| Inchi | InChI=1S/C14H13NO4/c16-7-9-1-2-13(19-9)14-10-6-12(18)11(17)5-8(10)3-4-15-14/h1-2,5-6,16-18H,3-4,7H2 |
| Smiles | C1CN=C(C2=CC(=C(C=C21)O)O)C3=CC=C(O3)CO |
| 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