2,5,7,8-Tetrahydroxy-3,6-diethyl-1,4-naphthoquinone
PubChem CID: 12009389
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| Compound Synonyms | 2,5,7,8-tetrahydroxy-3,6-diethyl-1,4-naphthoquinone |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6-diethyl-4,5,7,8-tetrahydroxynaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C14H14O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WSHDWLMKVPYYIL-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.624 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.063 |
| Compound Name | 2,5,7,8-Tetrahydroxy-3,6-diethyl-1,4-naphthoquinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 278.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5074119999999995 |
| Inchi | InChI=1S/C14H14O6/c1-3-5-9(15)7-8(13(19)11(5)17)14(20)12(18)6(4-2)10(7)16/h15-17,19H,3-4H2,1-2H3 |
| Smiles | CCC1=C(C2=C(C(=C1O)O)C(=O)C(=O)C(=C2O)CC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Howii (Plant) Rel Props:Source_db:cmaup_ingredients