Shihunidine
PubChem CID: 195809
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| Compound Synonyms | Shihunidine, 135626-84-5, 1'-methylspiro[2H-isoindole-3,2'-pyrrolidine]-1-one, Spiro(1H-isoindole-1,2'-pyrrolidin)-3(2H)-one, 1'-methyl-, DTXSID40929089, 1'-Methylspiro[isoindole-1,2'-pyrrolidin]-3-ol |
|---|---|
| Topological Polar Surface Area | 32.299 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1'-methylspiro[2H-isoindole-3,2'-pyrrolidine]-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C12H14N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTUZVVOPXHMYOH-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -1.112 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.031 |
| Compound Name | Shihunidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.111 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 202.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3853934 |
| Inchi | InChI=1S/C12H14N2O/c1-14-8-4-7-12(14)10-6-3-2-5-9(10)11(15)13-12/h2-3,5-6H,4,7-8H2,1H3,(H,13,15) |
| Smiles | CN1CCCC12C3=CC=CC=C3C(=O)N2 |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients