Caffeine | SBID = 707 | Compound |
Structure
Molecular Properties
| Interactions: | 3 | ||
| PubChem TPSA/Å2: | 58.4 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | -0.1 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| 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: | 143.9 | ||
| Sum Formula: | C8H10N4O2 | ||
| M / g/mol: | 194.19 | ||
| Complexity: | 293.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: drug, typical guest
- Name: Caffeine
- Preferred Abbreviation: Caffeine
- IUPAC Name: 1,3,7-trimethylpurine-2,6-dione
- CAS: 58-08-2
- CID: 2519
- InChiKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
- InChi: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
- CanoSmiles: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
- IsoSmiles: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
