6-Acetyl-5,8-dihydroxy-2-methoxy-7-methylnaphthalene-1,4-dione
PubChem CID: 72737556
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| Compound Synonyms | CHEMBL3094516 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-acetyl-5,8-dihydroxy-2-methoxy-7-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C14H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHRQNTXVBVJWJE-UHFFFAOYSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.406 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.372 |
| Compound Name | 6-Acetyl-5,8-dihydroxy-2-methoxy-7-methylnaphthalene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 276.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9468128 |
| Inchi | InChI=1S/C14H12O6/c1-5-9(6(2)15)14(19)10-7(16)4-8(20-3)13(18)11(10)12(5)17/h4,17,19H,1-3H3 |
| Smiles | CC1=C(C(=C2C(=O)C=C(C(=O)C2=C1O)OC)O)C(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stuhlmannia Moavi (Plant) Rel Props:Source_db:cmaup_ingredients