Molecule

ID:107084

General Information
Structure
MolImage
Molecular Formula
C₅H₉NO₄
Molecular Mass
147.12926
Exact Mass
147.05315777
Charge
0
InChI
InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)
InChIKey
XWSGEVNYFYKXCP-UHFFFAOYSA-N
Canonic Smiles
CN(CC(=O)O)CC(=O)O
Isomeric Smiles
CN(CC(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.343162
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-5.7701545
LogD (pH = 7.4)
-7.0692096
Log P
-3.6865225
Molar Refractivity
32.1573
Polarizability
12.69048
Polar Surface Area
77.84
Rotatable Bonds
4
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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