7-Methoxy-2,2-dimethyl-chromane-6-carboxylic acid
PubChem CID: 471682
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| Compound Synonyms | 7-methoxy-2,2-dimethyl-chromane-6-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C13H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUGHBXNXYRNVCG-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.441 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.655 |
| Compound Name | 7-Methoxy-2,2-dimethyl-chromane-6-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 236.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.946031870588235 |
| Inchi | InChI=1S/C13H16O4/c1-13(2)5-4-8-6-9(12(14)15)11(16-3)7-10(8)17-13/h6-7H,4-5H2,1-3H3,(H,14,15) |
| Smiles | CC1(CCC2=CC(=C(C=C2O1)OC)C(=O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Foetidum (Plant) Rel Props:Source_db:cmaup_ingredients