Molecule

ID:70744

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₂
Molecular Mass
167.16526
Exact Mass
167.06947654
Charge
0
InChI
InChI=1S/C7H9N3O2/c1-2-12-6(11)5-3-9-7(8)10-4-5/h3-4H,2H2,1H3,(H2,8,9,10)
InChIKey
GCGQBUJYXVSZBS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1)N
Isomeric Smiles
c1(ncc(cn1)C(=O)OCC)N
Calculated Properties
JChem
Acid pKa
15.408613
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.25982103
LogD (pH = 7.4)
0.25987968
Log P
0.25988045
Molar Refractivity
44.1426
Polarizability
16.011223
Polar Surface Area
78.1
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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