Molecule

ID:69751

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₂
Molecular Mass
206.28082
Exact Mass
206.13067982
Charge
0
InChI
InChI=1S/C13H18O2/c1-2-3-4-5-6-13(15)11-7-9-12(14)10-8-11/h7-10,14H,2-6H2,1H3
InChIKey
MAZPQHJYGKZQEA-UHFFFAOYSA-N
Canonic Smiles
CCCCCCC(=O)c1ccc(cc1)O
Isomeric Smiles
C(=O)(CCCCCC)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
7.7773824
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7038667
LogD (pH = 7.4)
3.5552416
Log P
3.7061386
Molar Refractivity
61.4726
Polarizability
23.877089
Polar Surface Area
37.3
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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