S-(-)CPB   Click here for help

GtoPdb Ligand ID: 4097

Compound class: Synthetic organic
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 46.53
Molecular weight 214.04
XLogP 2.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(C(=O)O)Oc1ccc(cc1)Cl
Isomeric SMILES CCC(C(=O)O)Oc1ccc(cc1)Cl
InChI InChI=1S/C10H11ClO3/c1-2-9(10(12)13)14-8-5-3-7(11)4-6-8/h3-6,9H,2H2,1H3,(H,12,13)
InChI Key CEJKAKCQVUWNNA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(4-chlorophenoxy)butanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL23477
GtoPdb PubChem SID 178100920
PubChem CID 151501
Search Google for chemical match using the InChIKey CEJKAKCQVUWNNA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CEJKAKCQVUWNNA
UniChem Compound Search for chemical match using the InChIKey CEJKAKCQVUWNNA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CEJKAKCQVUWNNA-UHFFFAOYSA-N