2-[6-Carboxy-4-(5-carboxy-2,3-dihydroxyphenoxy)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid
PubChem CID: 155520420
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| Compound Synonyms | CHEMBL4449115 |
|---|---|
| Topological Polar Surface Area | 272.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[6-carboxy-4-(5-carboxy-2,3-dihydroxyphenoxy)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C21H14O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRVAMKBSOXHIHF-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -2.537 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.383 |
| Compound Name | 2-[6-Carboxy-4-(5-carboxy-2,3-dihydroxyphenoxy)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.033 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.033 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 506.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5613336000000015 |
| Inchi | InChI=1S/C21H14O15/c22-8-1-5(19(29)30)2-10(12(8)24)35-11-4-7(21(33)34)18(16(28)14(11)26)36-17-6(20(31)32)3-9(23)13(25)15(17)27/h1-4,22-28H,(H,29,30)(H,31,32)(H,33,34) |
| Smiles | C1=C(C=C(C(=C1O)O)OC2=C(C(=C(C(=C2)C(=O)O)OC3=C(C(=C(C=C3C(=O)O)O)O)O)O)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tamarix Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients