cocaine
AlkaPlorer ID: AK594850
Synonym: None
IUPAC Name: methyl (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Structure
SMILES: COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)C1=CC=CC=C1)N2C
InChI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13?,14-,15+/m0/s1
InChIKey: ZPUCINDJVBIVPJ-PFSRBDOWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Erythroxylum novogranatense | Erythroxylum | Erythroxylaceae | Malpighiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 303.358
TPSA？: 55.84
MolLogP？: 1.8677
Number of H-Donors: 0
Number of H-Acceptors: 5
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | No relevant target | pKa | 8.7 | None | 10.1007/s11095-013-1232-z |