Alkannan
PubChem CID: 5317321
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| Compound Synonyms | Alkannan, 517-90-8, 5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione, Alkanna, SCHEMBL12810826, DTXSID90199654, Q27278359 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C16H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CZCUIGLMMGPMLC-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Logs | -2.93 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.258 |
| Compound Name | Alkannan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 274.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3526592 |
| Inchi | InChI=1S/C16H18O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h6-9,17-18H,3-5H2,1-2H3 |
| Smiles | CC(C)CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients