Molecule

ID:110862

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O₂
Molecular Mass
206.28082
Exact Mass
206.13067982
Charge
0
InChI
InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKey
PDGPIBIURNPBSE-UHFFFAOYSA-N
Canonic Smiles
CCCCC(=O)OCCc1ccccc1
Isomeric Smiles
CCCCC(=O)OCCc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
3.53
LogD (pH = 5.5)
3.53
Log P
3.53
Rotatable Bonds
7
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-7.03
Polar Surface Area
26.30
Polarizability
24.12
Molar Refractivity
60.61
LOG S
-3.05
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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