Diethylbarbituric acid | SBID = 1931 | Compound |
Structure
Molecular Properties
| Interactions: | 19 | ||
| PubChem TPSA/Å2: | 75.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 0.6 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| Number of H-Bond Acceptors: | 3.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 136.1 | ||
| Sum Formula: | C8H12N2O3 | ||
| M / g/mol: | 184.19 | ||
| Complexity: | 247.0 | ||
| Number of Conformers: | 3.0 |
Identifiers
- Tags: typical guest, drug
- Name: Diethylbarbituric acid
- Preferred Abbreviation: Barbital
- IUPAC Name: 5,5-diethyl-1,3-diazinane-2,4,6-trione
- CAS: 57-44-3
- CID: 2294
- InChiKey: FTOAOBMCPZCFFF-UHFFFAOYSA-N
- InChi: InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
- CanoSmiles: CCC1(C(=O)NC(=O)NC1=O)CC
- IsoSmiles: CCC1(C(=O)NC(=O)NC1=O)CC
