Aristopyridinone A
PubChem CID: 53322330
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| Compound Synonyms | Aristopyridinone A, CHEMBL1684818 |
|---|---|
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-pyridin-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C14H15NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKMQXAWTGCOPNE-UHFFFAOYSA-N |
| Fcsp3 | 0.2142857142857142 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Aristopyridinone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 245.105 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 245.105 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 245.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.730356933333333 |
| Inchi | InChI=1S/C14H15NO3/c16-9-11-7-8-15-14(18)13(11)6-3-10-1-4-12(17)5-2-10/h1-2,4-5,7-8,16-17H,3,6,9H2,(H,15,18) |
| Smiles | C1=CC(=CC=C1CCC2=C(C=CNC2=O)CO)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients