naloxone | SBID = 2716 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 70.0 | ||
| Ertl TPSA/Å2: | 70.0 | ||
| Hydrophilicity (PubChem XLogP): | 2.1 | ||
| Hydrophilicity (Cheng XLogP3): | 2.09 | ||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| Number of H-Bond Acceptors: | 5.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 4.0 | ||
| 3D Volume/Å3: | 242.1 | ||
| Sum Formula: | C19H21NO4 | ||
| M / g/mol: | 327.4 | ||
| Complexity: | 594.0 | ||
| Number of Conformers: | 4.0 |
Identifiers
- Tags:
- Name: naloxone
- Preferred Abbreviation: naloxone
- IUPAC Name: (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
- CAS:
- CID: 5284596
- InChiKey: UZHSEJADLWPNLE-GRGSLBFTSA-N
- InChi: InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
- CanoSmiles: C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O
- IsoSmiles: C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O
