Molecule

ID:67132

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₄O₂
Molecular Mass
156.14262
Exact Mass
156.06472552
Charge
0
InChI
InChI=1S/C5H8N4O2/c1-2-11-4(10)3-7-5(6)9-8-3/h2H2,1H3,(H3,6,7,8,9)
InChIKey
MLVNUTAJXZZPCJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nnc([nH]1)N
Isomeric Smiles
n1nc([nH]c1N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
6.669428
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.73783576
LogD (pH = 7.4)
-1.297556
Log P
-0.71252203
Molar Refractivity
39.6538
Polarizability
13.834931
Polar Surface Area
93.89
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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