Molecule

ID:67714

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂O₃
Molecular Mass
156.17908
Exact Mass
156.07864424
Charge
0
InChI
InChI=1S/C8H12O3/c9-7-1-3-8(4-2-7)10-5-6-11-8/h1-6H2
InChIKey
VKRKCBWIVLSRBJ-UHFFFAOYSA-N
Canonic Smiles
O=C1CCC2(CC1)OCCO2
Isomeric Smiles
O1CCOC21CCC(=O)CC2
Calculated Properties
JChem
Acid pKa
17.16136
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.56911683
LogD (pH = 7.4)
0.56911683
Log P
0.56911683
Molar Refractivity
39.1384
Polarizability
15.514404
Polar Surface Area
35.53
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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