Cocaine
methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Molecular Identity
Cocaine
methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID: 446220
Cocaine can cause developmental toxicity and female reproductive toxicity according to an independent committee of scientific and health experts.
2D Structure
Properties
C17H21NO4
Molecular Formula
303.35
Molecular Weight
g/mol
303.1471
Exact Mass
Da
2.3
XLogP
Drug-like (Lipinski: < 5)
55.8
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
5
H-Bond Acceptors
432
Complexity
SMILES
Canonical SMILES
SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OCIsomeric SMILES
SMILES: CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OCSynonyms(20)
cocaineBenzoylmethylecgonineNeurocaineL-CocaineKokainCocain(-)-CocaineCocainabeta-CocainMethyl BenzoylecgoninecocainumEritroxilinaErytroxylinBerniesKokayeen
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Cocaine
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