Molecule
ID:40544
General Information
Molecular Formula
C₆H₁₂O₃
Molecular Mass
132.15768
Exact Mass
132.07864424
Charge
0
InChI
InChI=1S/C6H12O3/c1-5(2)3-9-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey
RJZXMJIGAJFDRS-UHFFFAOYSA-N
Canonic Smiles
CC(COCC(=O)O)C
Isomeric Smiles
C(=O)(O)COCC(C)C
Calculated Properties
JChem
Acid pKa
4.3035297
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3744042
LogD (pH = 7.4)
-2.1135848
Log P
0.8468359
Molar Refractivity
32.8413
Polarizability
13.042427
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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