[(3S)-6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl] acetate
PubChem CID: 11231515
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| Topological Polar Surface Area | 63.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(3S)-6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C16H17NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JLNNQCUATONMIT-AWEZNQCLSA-N |
| Fcsp3 | 0.3125 |
| Logs | -1.888 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.338 |
| Compound Name | [(3S)-6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 287.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.116 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 287.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.331381571428571 |
| Inchi | InChI=1S/C16H17NO4/c1-12(18)21-14-8-10-16(20)17(11-14)15(19)9-7-13-5-3-2-4-6-13/h2-6,8,10,14H,7,9,11H2,1H3/t14-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1CN(C(=O)C=C1)C(=O)CCC2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Methysticum (Plant) Rel Props:Source_db:cmaup_ingredients