Molecule

ID:135782

General Information
Structure
MolImage
Molecular Formula
C₃H₆O₂
Molecular Mass
76.06384968
Exact Mass
76.04348911
Charge
0
InChI
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/i1+1,2+1
InChIKey
XBDQKXXYIPTUBI-ZDOIIHCHSA-N
Canonic Smiles
[13CH3][13CH2]C(=O)O
Isomeric Smiles
[13CH3][13CH2]C(=O)O
Calculated Properties
JChem
Acid pKa
4.754671
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.3392157
LogD (pH = 7.4)
-2.115821
Log P
0.47719014
Molar Refractivity
17.2706
Polarizability
6.8326755
Polar Surface Area
37.3
Rotatable Bonds
1
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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