Molecule

ID:54175

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₃
Molecular Mass
156.13932
Exact Mass
156.05349213
Charge
0
InChI
InChI=1S/C6H8N2O3/c1-2-11-6(10)4-3-7-8-5(4)9/h3H,2H2,1H3,(H2,7,8,9)
InChIKey
PJFXDPZWCVXNQZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c[nH]nc1O
Isomeric Smiles
n1[nH]cc(c1O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.077774
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.578492
LogD (pH = 7.4)
1.5697129
Log P
1.578607
Molar Refractivity
38.8137
Polarizability
14.135972
Polar Surface Area
75.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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