Shihunine
PubChem CID: 168974
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| Compound Synonyms | Shihunine, 4031-12-3, Shihunin, 1'-methylspiro[2-benzofuran-3,2'-pyrrolidine]-1-one, 1'-methyl-3h-spiro[2-benzofuran-1,2'-pyrrolidin]-3-one, AC1L52WC, AC1Q6HM4, CHEBI:9132, DTXSID10960742, Q27108285, Spiro(isobenzofuran-1(3H),2'-pyrrolidin)-3-one, 1'-methyl- |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1'-methylspiro[2-benzofuran-3,2'-pyrrolidine]-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C12H13NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWAAZZCPWLHJAN-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.336 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.518 |
| Compound Name | Shihunine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 203.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 203.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 203.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6434941999999997 |
| Inchi | InChI=1S/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3 |
| Smiles | CN1CCCC12C3=CC=CC=C3C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Loddigesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all