Molecule

ID:59352

General Information
Structure
Molecular Formula
C₁₃H₂₀O₂
Molecular Mass
208.2967
Exact Mass
208.14632988
Charge
0
InChI
InChI=1S/C13H20O2/c1-2-12-4-9-3-10(5-12)7-13(6-9,8-12)11(14)15/h9-10H,2-8H2,1H3,(H,14,15)
InChIKey
ZJBLNYRNJSFPQO-UHFFFAOYSA-N
Canonic Smiles
CCC12CC3CC(C1)CC(C2)(C3)C(=O)O
Isomeric Smiles
C1C2CC3(CC1(CC(C2)C3)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.7423925
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2975764
LogD (pH = 7.4)
0.5205656
Log P
3.124392
Molar Refractivity
57.4644
Polarizability
22.99868
Polar Surface Area
37.3
Rotatable Bonds
2
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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