(E)-3-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid
PubChem CID: 100951835
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| Compound Synonyms | CHEMBL3600415 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C14H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AYTRFVUVSOOQBN-GQCTYLIASA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.126 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.936 |
| Compound Name | (E)-3-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 246.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7099910666666664 |
| Inchi | InChI=1S/C14H14O4/c1-14(2)8-11(15)10-7-9(4-6-13(16)17)3-5-12(10)18-14/h3-7H,8H2,1-2H3,(H,16,17)/b6-4+ |
| Smiles | CC1(CC(=O)C2=C(O1)C=CC(=C2)/C=C/C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients