Molecule

ID:38054

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₂
Molecular Mass
191.18666
Exact Mass
191.06947654
Charge
0
InChI
InChI=1S/C9H9N3O2/c1-5-3-7(9(13)14)12-8(10-5)4-6(2)11-12/h3-4H,1-2H3,(H,13,14)
InChIKey
ZMKMCMDEDYQECW-UHFFFAOYSA-N
Canonic Smiles
Cc1nn2c(c1)nc(cc2C(=O)O)C
Isomeric Smiles
n12c(nc(cc1C(=O)O)C)cc(n2)C
Calculated Properties
JChem
Acid pKa
3.4188972
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6026798
LogD (pH = 7.4)
-2.9117692
Log P
0.29533255
Molar Refractivity
60.0903
Polarizability
18.31598
Polar Surface Area
67.49
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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