Molecule

ID:15213

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c1-5-6(8(12)13)7-9-3-2-4-11(7)10-5/h2-4H,1H3,(H,12,13)
InChIKey
IRJAFYDJCLVTRN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)nn2c1nccc2
Isomeric Smiles
c12c(c(nn1cccn2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2785861
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7883661
LogD (pH = 7.4)
-2.994283
Log P
0.4419257
Molar Refractivity
55.6213
Polarizability
16.568163
Polar Surface Area
67.49
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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