WS-3   Click here for help

GtoPdb Ligand ID: 2475

Synonyms: WS 3
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 4
Topological polar surface area 29.1
Molecular weight 211.19
XLogP 4.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCNC(=O)C1CC(C)CCC1C(C)C
Isomeric SMILES CCNC(=O)C1CC(C)CCC1C(C)C
InChI InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15)
InChI Key VUNOFAIHSALQQH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
Synonyms Click here for help
WS 3
Database Links Click here for help
CAS Registry No. 39711-79-0 (source: Scifinder)
ChEMBL Ligand CHEMBL3185043
GtoPdb PubChem SID 53800993
PubChem CID 62907
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Tocris
WS 3
Cat. No. 2927