Molecule

ID:135711

General Information
Structure
MolImage
Molecular Formula
C₅H₈O₃
Molecular Mass
117.10787484
Exact Mass
117.05069895
Charge
0
InChI
InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3/i2+1
InChIKey
XXRCUYVCPSWGCC-VQEHIDDOSA-N
Canonic Smiles
CCOC(=O)C(=O)[13CH3]
Isomeric Smiles
CCOC(=O)C(=O)[13CH3]
Calculated Properties
JChem
Acid pKa
16.90274
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.80190927
LogD (pH = 7.4)
0.80190927
Log P
0.80190927
Molar Refractivity
27.5074
Polarizability
10.856309
Polar Surface Area
43.37
Rotatable Bonds
3
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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