Molecule

ID:2744

General Information
Structure
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Molecular Formula
C₆H₉NO₆
Molecular Mass
191.13876
Exact Mass
191.04298701
Charge
0
InChI
InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKey
MGFYIUFZLHCRTH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(CC(=O)O)CC(=O)O
Isomeric Smiles
OC(=O)CN(CC(=O)O)CC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-11.23
LogD (pH = 5.5)
-6.98
Log P
-1.74
Rotatable Bonds
6
H Donor
3
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
2.82
Polar Surface Area
115.14
Polarizability
16.27
Molar Refractivity
38.24
LOG S
0.50
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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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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