6-[(2R)-butan-2-yl]-1-hydroxy-3-(2-methylpropyl)pyrazin-2-one
PubChem CID: 28125532
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[(2R)-butan-2-yl]-1-hydroxy-3-(2-methylpropyl)pyrazin-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C12H20N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IUZCDJYHMMWBBE-SECBINFHSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.0 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.494 |
| Compound Name | 6-[(2R)-butan-2-yl]-1-hydroxy-3-(2-methylpropyl)pyrazin-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.152 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5562847999999994 |
| Inchi | InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3/t9-/m1/s1 |
| Smiles | CC[C@@H](C)C1=CN=C(C(=O)N1O)CC(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Macranthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uvaria Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients