methyl (2R)-2-methyl-2,3-dihydro-1-benzofuran-7-carboxylate
PubChem CID: 92449358
Connections displayed (default: 10).
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 227.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (2R)-2-methyl-2,3-dihydro-1-benzofuran-7-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C11H12O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IDJNUGNMQBIGAJ-SSDOTTSWSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.073 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.959 |
| Compound Name | methyl (2R)-2-methyl-2,3-dihydro-1-benzofuran-7-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 192.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.609169657142857 |
| Inchi | InChI=1S/C11H12O3/c1-7-6-8-4-3-5-9(10(8)14-7)11(12)13-2/h3-5,7H,6H2,1-2H3/t7-/m1/s1 |
| Smiles | C[C@@H]1CC2=C(O1)C(=CC=C2)C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Koreana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Murraya Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients