Molecule

ID:112220

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆O₂
Molecular Mass
168.23284
Exact Mass
168.11502975
Charge
0
InChI
InChI=1S/C10H16O2/c1-6-5-9(10(11)12)8-4-2-3-7(6)8/h6-9H,2-5H2,1H3,(H,11,12)
InChIKey
ALROYFVGHBWREY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(C2C1CCC2)C
Isomeric Smiles
CC1CC(C2CCCC12)C(=O)O
Calculated Properties
JChem
Acid pKa
4.7973523
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5069162
LogD (pH = 7.4)
-0.2676639
Log P
2.287488
Molar Refractivity
45.6895
Polarizability
18.20762
Polar Surface Area
37.3
Rotatable Bonds
1
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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