ethylketocyclazocine   Click here for help

GtoPdb Ligand ID: 1602

Abbreviated name: (-)-EKC
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 40.54
Molecular weight 299.19
XLogP 3.24
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC1CN(CC2CC2)C2C(C1c1cc(O)ccc1C2=O)C
Isomeric SMILES CCC1CN(CC2CC2)C2C(C1c1cc(O)ccc1C2=O)C
InChI InChI=1S/C19H25NO2/c1-3-13-10-20(9-12-4-5-12)18-11(2)17(13)16-8-14(21)6-7-15(16)19(18)22/h6-8,11-13,17-18,21H,3-5,9-10H2,1-2H3
InChI Key MOXLMXQSFOOZDO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
BindingDB Ligand 50017232
ChEMBL Ligand CHEMBL71301
GtoPdb PubChem SID 135650226
PubChem CID 42800
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