Molecule

ID:117832

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₂
Molecular Mass
179.17596
Exact Mass
179.06947654
Charge
0
InChI
InChI=1S/C8H9N3O2/c1-4-3-6(5(2)12-4)7-10-11-8(9)13-7/h3H,1-2H3,(H2,9,11)
InChIKey
YAKHQTKBLTVDPB-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1cc(oc1C)C
Isomeric Smiles
c1(c2oc(nn2)N)c(oc(c1)C)C
Calculated Properties
JChem
Acid pKa
12.635581
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3741479
LogD (pH = 7.4)
0.37414563
Log P
0.374148
Molar Refractivity
59.0717
Polarizability
17.313133
Polar Surface Area
78.08
Rotatable Bonds
1
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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