Molecule
ID:127711
General Information
Molecular Formula
C₆H₈O₃
Molecular Mass
128.12592
Exact Mass
128.04734412
Charge
0
InChI
InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h3,5,7H,1-2H2,(H,8,9)
InChIKey
VKJGQKRRULDFCI-UHFFFAOYSA-N
Canonic Smiles
OC1CCC(=C1)C(=O)O
Isomeric Smiles
C1CC(=CC1O)C(=O)O
Calculated Properties
JChem
Acid pKa
4.398979
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0673606
LogD (pH = 7.4)
-2.8236246
Log P
0.06516447
Molar Refractivity
31.6363
Polarizability
12.018731
Polar Surface Area
57.53
Rotatable Bonds
1
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
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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