(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid
PubChem CID: 57390741
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| Compound Synonyms | CHEMBL1945881 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Is Pains | True |
| Molecular Formula | C12H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRXZRSFMMJBTSZ-XBXARRHUSA-N |
| Fcsp3 | 0.1666666666666666 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.063 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 252.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 252.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9252430666666664 |
| Inchi | InChI=1S/C12H12O6/c1-18-11(15)6-8(12(16)17)4-7-2-3-9(13)10(14)5-7/h2-5,13-14H,6H2,1H3,(H,16,17)/b8-4+ |
| Smiles | COC(=O)C/C(=C\C1=CC(=C(C=C1)O)O)/C(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoo (Plant) Rel Props:Source_db:cmaup_ingredients