Molecule

ID:11671

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈O₃
Molecular Mass
198.25882
Exact Mass
198.12559444
Charge
0
InChI
InChI=1S/C11H18O3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12/h7,12H,4-6H2,1-3H3,(H,13,14)
InChIKey
XGYBHRIFVITMPY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C12CCC(C2(C)C)(C(C1)O)C
Isomeric Smiles
C12(C(C(C(C1)O)(CC2)C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.5799394
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.51290387
LogD (pH = 7.4)
-1.2620606
Log P
1.4811976
Molar Refractivity
51.5066
Polarizability
20.69113
Polar Surface Area
57.53
Rotatable Bonds
1
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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