6-Ethyl-4,5,7-trihydroxy-3-methylnaphthalene-1,2-dione
PubChem CID: 91665610
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-ethyl-4,5,7-trihydroxy-3-methylnaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C13H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNYYXIKQEMRKDX-UHFFFAOYSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -2.829 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.235 |
| Compound Name | 6-Ethyl-4,5,7-trihydroxy-3-methylnaphthalene-1,2-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 248.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0213174666666665 |
| Inchi | InChI=1S/C13H12O5/c1-3-6-8(14)4-7-9(12(6)17)10(15)5(2)11(16)13(7)18/h4,14-15,17H,3H2,1-2H3 |
| Smiles | CCC1=C(C=C2C(=C1O)C(=C(C(=O)C2=O)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gossypium Herbaceum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Micromelum Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients