5-[(1S)-1-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethyl]-1,3-benzodioxol-4-ol
PubChem CID: 145956161
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| Compound Synonyms | CHEMBL4167398, BDBM50286649 |
|---|---|
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[(1S)-1-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethyl]-1,3-benzodioxol-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H15NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCPMCGVNBGDZDW-JTQLQIEISA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.687 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.886 |
| Compound Name | 5-[(1S)-1-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethyl]-1,3-benzodioxol-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 337.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 337.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.578852200000001 |
| Inchi | InChI=1S/C19H15NO5/c1-10(12-2-3-14-19(18(12)21)25-9-22-14)17-13-7-16-15(23-8-24-16)6-11(13)4-5-20-17/h2-7,10,21H,8-9H2,1H3/t10-/m0/s1 |
| Smiles | C[C@@H](C1=C(C2=C(C=C1)OCO2)O)C3=NC=CC4=CC5=C(C=C43)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Mucronifera (Plant) Rel Props:Source_db:cmaup_ingredients