2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxyacetic acid
PubChem CID: 11207520
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxyacetic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C11H10O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADAGLACISJLISN-DUXPYHPUSA-N |
| Fcsp3 | 0.0909090909090909 |
| Logs | -2.555 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.807 |
| Compound Name | 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxyacetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 254.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.6602694666666664 |
| Inchi | InChI=1S/C11H10O7/c12-7-3-1-6(5-8(7)13)2-4-9(14)18-11(17)10(15)16/h1-5,11-13,17H,(H,15,16)/b4-2+ |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)OC(C(=O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients