Molecule

ID:136553

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₃
Molecular Mass
130.11122968
Exact Mass
130.05405379
Charge
0
InChI
InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3/i2+1,4+1
InChIKey
UNYNVICDCJHOPO-NDLBAUGKSA-N
Canonic Smiles
[13CH3][13CH]1OC(=O)C(=C1C)O
Isomeric Smiles
CC1=C(C(=O)O[13CH]1[13CH3])O
Calculated Properties
JChem
Acid pKa
9.276714
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.67782164
LogD (pH = 7.4)
0.6721653
Log P
0.6778942
Molar Refractivity
31.9156
Polarizability
12.255315
Polar Surface Area
46.53
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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