2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid
PubChem CID: 5319873
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| Topological Polar Surface Area | 162.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Is Pains | True |
| Molecular Formula | C13H12O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWGKAHCIOQPKFW-RQOWECAXSA-N |
| Fcsp3 | 0.1538461538461538 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.048 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 312.048 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 312.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.553444181818182 |
| Inchi | InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2- |
| Smiles | C1=CC(=C(C=C1/C=C\C(=O)OC(C(C(=O)O)O)C(=O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients