5-[(2R)-[1,3]dioxolo[4,5-g][1,3]benzodioxol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID: 145952290
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| Compound Synonyms | CHEMBL4173389, BDBM50286639 |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[(2R)-[1,3]dioxolo[4,5-g][1,3]benzodioxol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C18H11NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEUMLOBCHYNRSX-GOSISDBHSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.395 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.248 |
| Compound Name | 5-[(2R)-[1,3]dioxolo[4,5-g][1,3]benzodioxol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 337.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.059 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 337.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.298079400000001 |
| Inchi | InChI=1S/C18H11NO6/c1-2-12-17(16-11(1)20-8-23-16)25-18(24-12)15-10-6-14-13(21-7-22-14)5-9(10)3-4-19-15/h1-6,18H,7-8H2/t18-/m1/s1 |
| Smiles | C1OC2=C(O1)C3=C(C=C2)O[C@H](O3)C4=NC=CC5=CC6=C(C=C54)OCO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Mucronifera (Plant) Rel Props:Source_db:cmaup_ingredients