7-(2,3-dihydroxy-3-methylbutyl)-6-methoxy-9H-[1,3]dioxolo[4,5-h]quinolin-8-one
PubChem CID: 6325747
Connections displayed (default: 10).
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| Topological Polar Surface Area | 97.3 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(2,3-dihydroxy-3-methylbutyl)-6-methoxy-9H-[1,3]dioxolo[4,5-h]quinolin-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C16H19NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FDPMWTPQUHILQG-UHFFFAOYSA-N |
| Fcsp3 | 0.4375 |
| Logs | -3.205 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.086 |
| Compound Name | 7-(2,3-dihydroxy-3-methylbutyl)-6-methoxy-9H-[1,3]dioxolo[4,5-h]quinolin-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 321.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.121 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 321.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.853878930434783 |
| Inchi | InChI=1S/C16H19NO6/c1-16(2,20)11(18)6-9-13(21-3)8-4-5-10-14(23-7-22-10)12(8)17-15(9)19/h4-5,11,18,20H,6-7H2,1-3H3,(H,17,19) |
| Smiles | CC(C)(C(CC1=C(C2=C(C3=C(C=C2)OCO3)NC1=O)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myrsine Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Orixa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients