Molecule

ID:59241

General Information
Structure
MolImage
Molecular Formula
C₃H₈N₂O₂
Molecular Mass
104.10782
Exact Mass
104.05857751
Charge
0
InChI
InChI=1S/C3H8N2O2/c4-3(5-7)1-2-6/h6-7H,1-2H2,(H2,4,5)
InChIKey
GBWDQWAJGWNKHQ-UHFFFAOYSA-N
Canonic Smiles
OCC/C(=N/O)/N
Isomeric Smiles
C(/C(=N/O)/N)CO
Calculated Properties
JChem
Acid pKa
11.498639
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.7938137
LogD (pH = 7.4)
-1.5481961
Log P
-1.5438772
Molar Refractivity
24.8113
Polarizability
9.52875
Polar Surface Area
78.84
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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