Molecule

ID:67797

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₂
Molecular Mass
179.17596
Exact Mass
179.06947654
Charge
0
InChI
InChI=1S/C8H9N3O2/c1-12-7-6-5(3-4-9-6)10-8(11-7)13-2/h3-4,9H,1-2H3
InChIKey
GXIYYDQWNQWIBQ-UHFFFAOYSA-N
Canonic Smiles
COc1nc(OC)c2c(n1)cc[nH]2
Isomeric Smiles
c1(nc2c(c(n1)OC)[nH]cc2)OC
Calculated Properties
JChem
Acid pKa
12.822918
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4921279
LogD (pH = 7.4)
1.4922457
Log P
1.4922488
Molar Refractivity
46.6227
Polarizability
18.812868
Polar Surface Area
60.03
Rotatable Bonds
2
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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