5-Hydroxy-3-(4-hydroxy-7-methyl-5,8-dioxonaphthalen-1-yl)-2-methylnaphthalene-1,4-dione
PubChem CID: 12232585
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-3-(4-hydroxy-7-methyl-5,8-dioxonaphthalen-1-yl)-2-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C22H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKYANOPNBSDDHH-UHFFFAOYSA-N |
| Fcsp3 | 0.0909090909090909 |
| Logs | -5.073 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.457 |
| Compound Name | 5-Hydroxy-3-(4-hydroxy-7-methyl-5,8-dioxonaphthalen-1-yl)-2-methylnaphthalene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.774600457142857 |
| Inchi | InChI=1S/C22H14O6/c1-9-8-15(25)19-14(24)7-6-11(18(19)20(9)26)16-10(2)21(27)12-4-3-5-13(23)17(12)22(16)28/h3-8,23-24H,1-2H3 |
| Smiles | CC1=CC(=O)C2=C(C=CC(=C2C1=O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Maritima (Plant) Rel Props:Source_db:cmaup_ingredients