1-(6,8-Dimethoxy-[1,3]dioxolo[4,5-h]quinolin-7-yl)-3-methylbutane-2,3-diol
PubChem CID: 5320308
Connections displayed (default: 10).
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| Topological Polar Surface Area | 90.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(6,8-dimethoxy-[1,3]dioxolo[4,5-h]quinolin-7-yl)-3-methylbutane-2,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C17H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UEHVFWBKXUSZEQ-UHFFFAOYSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.825 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.43 |
| Compound Name | 1-(6,8-Dimethoxy-[1,3]dioxolo[4,5-h]quinolin-7-yl)-3-methylbutane-2,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 335.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 335.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0693405333333343 |
| Inchi | InChI=1S/C17H21NO6/c1-17(2,20)12(19)7-10-14(21-3)9-5-6-11-15(24-8-23-11)13(9)18-16(10)22-4/h5-6,12,19-20H,7-8H2,1-4H3 |
| Smiles | CC(C)(C(CC1=C(C2=C(C3=C(C=C2)OCO3)N=C1OC)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lespedeza Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Orixa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Persicaria Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trollius Macropetalus (Plant) Rel Props:Source_db:cmaup_ingredients