6,7-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID: 11030394
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| Compound Synonyms | 330847-76-2, 6,7-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one, 6,7-DIHYDROXY-3,4-DIHYDROISOQUINOLIN-1(2H)-ONE, 6,7-DIHYDROXY-1,2,3,4-TETRAHYDROISOQUINOLIN-1-ONE, MFCD04114869, CHEMBL4289136, SCHEMBL24136646, DTXSID80452523, AKOS006293187, AB19142, SY357031, DB-068748, G69818 |
|---|---|
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 219.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C9H9NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSYZCWLVFOWQRK-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.25 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.215 |
| Compound Name | 6,7-dihydroxy-3,4-dihydro-2H-isoquinolin-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 179.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 179.058 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 179.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7208234615384614 |
| Inchi | InChI=1S/C9H9NO3/c11-7-3-5-1-2-10-9(13)6(5)4-8(7)12/h3-4,11-12H,1-2H2,(H,10,13) |
| Smiles | C1CNC(=O)C2=CC(=C(C=C21)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients