Molecule

ID:70153

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆O₃
Molecular Mass
160.21084
Exact Mass
160.10994437
Charge
0
InChI
InChI=1S/C8H16O3/c1-6(9)5-7(10)11-8(2,3)4/h6,9H,5H2,1-4H3/t6-/m0/s1
InChIKey
PKPVFILAHLKSNJ-LURJTMIESA-N
Canonic Smiles
C[C@@H](CC(=O)OC(C)(C)C)O
Isomeric Smiles
C(=O)(C[C@H](C)O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
15.407202
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.81284773
LogD (pH = 7.4)
0.8128477
Log P
0.81284773
Molar Refractivity
42.0388
Polarizability
16.871761
Polar Surface Area
46.53
Rotatable Bonds
4
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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