Molecule

ID:71821

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O₂
Molecular Mass
169.18114
Exact Mass
169.08512661
Charge
0
InChI
InChI=1S/C7H11N3O2/c1-3-12-7(11)5-4-10(2)9-6(5)8/h4H,3H2,1-2H3,(H2,8,9)
InChIKey
PVPKAOUYPAEICK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cn(nc1N)C
Isomeric Smiles
n1(nc(c(c1)C(=O)OCC)N)C
Calculated Properties
JChem
Acid pKa
18.461178
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.176332
LogD (pH = 7.4)
1.1769149
Log P
1.1769223
Molar Refractivity
56.7492
Polarizability
16.365934
Polar Surface Area
70.14
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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