1,4-Dihydroxy-2-(4-methylpent-3-enyl)anthracene-9,10-dione
PubChem CID: 21576545
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4-dihydroxy-2-(4-methylpent-3-enyl)anthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C20H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYYBBHOZHJSIKO-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.707 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.187 |
| Compound Name | 1,4-Dihydroxy-2-(4-methylpent-3-enyl)anthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.463032 |
| Inchi | InChI=1S/C20H18O4/c1-11(2)6-5-7-12-10-15(21)16-17(18(12)22)20(24)14-9-4-3-8-13(14)19(16)23/h3-4,6,8-10,21-22H,5,7H2,1-2H3 |
| Smiles | CC(=CCCC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients