8,9-Dimethoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
PubChem CID: 71665844
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| Topological Polar Surface Area | 74.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,9-dimethoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C18H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUSSOFRDLAUPPV-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.991 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.258 |
| Compound Name | 8,9-Dimethoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.427751466666667 |
| Inchi | InChI=1S/C18H14O6/c1-21-13-6-5-9-11(16(13)22-2)4-3-10-12(18(19)20)7-14-17(15(9)10)24-8-23-14/h3-7H,8H2,1-2H3,(H,19,20) |
| Smiles | COC1=C(C2=C(C=C1)C3=C(C=C2)C(=CC4=C3OCO4)C(=O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Macaranga Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients