(E)-4-[(7R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]but-3-en-2-one
PubChem CID: 5319968
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| Compound Synonyms | Argutine A, CHEBI:229054, (E)-4-[(7R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]but-3-en-2-one |
|---|---|
| Topological Polar Surface Area | 30.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-4-[(7R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]but-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C13H15NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | GFEIYWSBRLRYJI-XNPJLODASA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.092 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.586 |
| Compound Name | (E)-4-[(7R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]but-3-en-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 201.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 201.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 201.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5937677999999993 |
| Inchi | InChI=1S/C13H15NO/c1-9-3-6-12-11(5-4-10(2)15)7-14-8-13(9)12/h4-5,7-9H,3,6H2,1-2H3/b5-4+/t9-/m1/s1 |
| Smiles | C[C@@H]1CCC2=C1C=NC=C2/C=C/C(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Incarvillea Arguta (Plant) Rel Props:Source_db:cmaup_ingredients