Molecule
ID:45330
General Information
Molecular Formula
C₆H₁₂O₃
Molecular Mass
132.15768
Exact Mass
132.07864424
Charge
0
InChI
InChI=1S/C6H12O3/c1-3-4-5(9-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey
ZWKQYTCYQWWVQJ-UHFFFAOYSA-N
Canonic Smiles
CCCC(C(=O)O)OC
Isomeric Smiles
C(=O)(C(OC)CCC)O
Calculated Properties
JChem
Acid pKa
4.2541766
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.1291648
LogD (pH = 7.4)
-1.857485
Log P
1.138388
Molar Refractivity
32.716
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
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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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