Molecule
ID:85186
General Information
Molecular Formula
C₃H₇NO₄
Molecular Mass
121.09198
Exact Mass
121.03750771
Charge
0
InChI
InChI=1S/C3H7NO4/c5-1-3(2-6)4(7)8/h3,5-6H,1-2H2
InChIKey
YTIXGBHAPNMOKU-UHFFFAOYSA-N
Canonic Smiles
OCC([N+](=O)[O-])CO
Isomeric Smiles
[N+](=O)(C(CO)CO)[O-]
Calculated Properties
JChem
Acid pKa
5.6886325
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5176342
LogD (pH = 7.4)
-3.0093582
Log P
-1.3009024
Molar Refractivity
24.8424
Polarizability
9.6721
Polar Surface Area
86.28
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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