Molecule

ID:113498

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀O₃
Molecular Mass
212.2854
Exact Mass
212.1412445
Charge
0
InChI
InChI=1S/C12H20O3/c1-10(2)11(3)5-6-12(10,7-8(11)13)9(14)15-4/h8,13H,5-7H2,1-4H3
InChIKey
AHPQOPKHAHUIPN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C12CCC(C2(C)C)(C(C1)O)C
Isomeric Smiles
C12(C(C(C(C1)O)(CC2)C)(C)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
14.653711
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6270916
LogD (pH = 7.4)
1.6270916
Log P
1.6270916
Molar Refractivity
56.2757
Polarizability
22.771973
Polar Surface Area
46.53
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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