2-Hydroxy-4-methyl-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
PubChem CID: 163036762
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| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-4-methyl-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H12O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXUYQHIDPOAGAW-UHFFFAOYSA-N |
| Fcsp3 | 0.0666666666666666 |
| Logs | -2.879 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.859 |
| Compound Name | 2-Hydroxy-4-methyl-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 320.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4281555565217396 |
| Inchi | InChI=1S/C15H12O8/c1-6-2-3-8(14(20)21)11(18)13(6)23-15(22)7-4-9(16)12(19)10(17)5-7/h2-5,16-19H,1H3,(H,20,21) |
| Smiles | CC1=C(C(=C(C=C1)C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ekebergia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients