6-tert-butyl-m-cresol   Click here for help

GtoPdb Ligand ID: 4111

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 20.23
Molecular weight 164.12
XLogP 3.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(c(c1)O)C(C)(C)C
Isomeric SMILES Cc1ccc(c(c1)O)C(C)(C)C
InChI InChI=1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3
InChI Key XOUQAVYLRNOXDO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-tert-butyl-5-methylphenol
Database Links Click here for help
CAS Registry No. 88-60-8 (source: Scifinder)
ChEMBL Ligand CHEMBL1880057
GtoPdb PubChem SID 178100933
PubChem CID 6937
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