1-(4-hydroxy-3,4-dihydro-2H-pyridin-1-yl)-3-phenylpropan-1-one
PubChem CID: 10922366
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-hydroxy-3,4-dihydro-2H-pyridin-1-yl)-3-phenylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C14H17NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IGRJBTVEXGGCBK-UHFFFAOYSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.865 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.471 |
| Compound Name | 1-(4-hydroxy-3,4-dihydro-2H-pyridin-1-yl)-3-phenylpropan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 231.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 231.126 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 231.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1028054705882346 |
| Inchi | InChI=1S/C14H17NO2/c16-13-8-10-15(11-9-13)14(17)7-6-12-4-2-1-3-5-12/h1-5,8,10,13,16H,6-7,9,11H2 |
| Smiles | C1CN(C=CC1O)C(=O)CCC2=CC=CC=C2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Methysticum (Plant) Rel Props:Source_db:cmaup_ingredients