5-[(2R)-2-methyl-[1,3]dioxolo[4,5-g][1,3]benzodioxol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID: 145956901
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| Compound Synonyms | CHEMBL4160151, BDBM50286652 |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[(2R)-2-methyl-[1,3]dioxolo[4,5-g][1,3]benzodioxol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C19H13NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPEUZMZLWYLQCY-LJQANCHMSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -5.161 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.991 |
| Compound Name | 5-[(2R)-2-methyl-[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 | 351.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 351.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.486531415384617 |
| Inchi | InChI=1S/C19H13NO6/c1-19(25-13-3-2-12-16(17(13)26-19)24-9-21-12)18-11-7-15-14(22-8-23-15)6-10(11)4-5-20-18/h2-7H,8-9H2,1H3/t19-/m1/s1 |
| Smiles | C[C@]1(OC2=C(O1)C3=C(C=C2)OCO3)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