Codeine | SBID = 654 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 41.9 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.1 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 4.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 5.0 | ||
| 3D Volume/Å3: | 224.4 | ||
| Sum Formula: | C18H21NO3 | ||
| M / g/mol: | 299.4 | ||
| Complexity: | 509.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: drug, typical guest
- Name: Codeine
- Preferred Abbreviation: Codeine
- IUPAC Name: (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
- CAS: 76-57-3
- CID: 5284371
- InChiKey: OROGSEYTTFOCAN-DNJOTXNNSA-N
- InChi: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
- CanoSmiles: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
- IsoSmiles: CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
