Molecule

ID:69738

General Information
Structure
Molecular Formula
C₆H₁₂O₂
Molecular Mass
116.15828
Exact Mass
116.08372962
Charge
0
InChI
InChI=1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)
InChIKey
MLMQPDHYNJCQAO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(C)(C)C
Isomeric Smiles
C(=O)(CC(C)(C)C)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.78
LogD (pH = 5.5)
0.95
Log P
1.51
Rotatable Bonds
2
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
5.08
Polar Surface Area
37.30
Polarizability
12.75
Molar Refractivity
30.90
LOG S
-0.99
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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