2'-Ethylspiro[4,5-dihydro-2-benzofuran-3,1'-cyclopropane]-1-one
PubChem CID: 5320099
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2'-ethylspiro[4,5-dihydro-2-benzofuran-3,1'-cyclopropane]-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C12H14O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UNSYYNCAOZOYOA-UHFFFAOYSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -4.204 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.786 |
| Compound Name | 2'-Ethylspiro[4,5-dihydro-2-benzofuran-3,1'-cyclopropane]-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 190.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2135004 |
| Inchi | InChI=1S/C12H14O2/c1-2-8-7-12(8)10-6-4-3-5-9(10)11(13)14-12/h3,5,8H,2,4,6-7H2,1H3 |
| Smiles | CCC1CC12C3=C(C=CCC3)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients