3'-Propylspiro[4,5-dihydro-2-benzofuran-3,2'-oxirane]-1-one
PubChem CID: 102412562
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| Topological Polar Surface Area | 38.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3'-propylspiro[4,5-dihydro-2-benzofuran-3,2'-oxirane]-1-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C12H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KCMYWLXPKCWVMT-UHFFFAOYSA-N |
| Fcsp3 | 0.5833333333333334 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 3'-Propylspiro[4,5-dihydro-2-benzofuran-3,2'-oxirane]-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 206.094 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 206.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 206.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0954941999999996 |
| Inchi | InChI=1S/C12H14O3/c1-2-5-10-12(14-10)9-7-4-3-6-8(9)11(13)15-12/h3,6,10H,2,4-5,7H2,1H3 |
| Smiles | CCCC1C2(O1)C3=C(C=CCC3)C(=O)O2 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients