General
Preferred name
cocaine
Synonyms
Cocaine (-) ()
PSEUDOCOCAINE ()
Cocaine-d3 (CRM) ()
Cocaine (hydrochloride) ()
P&D ID
PD017605
CAS
50-36-2
138704-14-0
53-21-4
Tags
natural product
available
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
4
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
32
Properties
(calculated by RDKit )
Molecular Weight
303.15
Hydrogen Bond Acceptors
5
Hydrogen Bond Donors
0
Rotatable Bonds
3
Ring Count
3
Aromatic Ring Count
1
cLogP
1.87
TPSA
55.84
Fraction CSP3
0.53
Chiral centers
4.0
Largest ring
6.0
QED
0.8
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Source data
