Molecule

ID:89932

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₃
Molecular Mass
156.13932
Exact Mass
156.05349213
Charge
0
InChI
InChI=1S/C6H8N2O3/c1-2-10-5(9)4-3-8-6(7)11-4/h3H,2H2,1H3,(H2,7,8)
InChIKey
UHUDJKCNXFBBHU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(o1)N
Isomeric Smiles
n1c(N)oc(c1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
13.245279
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.050740402
LogD (pH = 7.4)
0.050746623
Log P
0.050747294
Molar Refractivity
37.5925
Polarizability
13.869423
Polar Surface Area
78.35
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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