Molecule

ID:88560

General Information
Structure
Molecular Formula
C₉H₉N₃O₂
Molecular Mass
191.18666
Exact Mass
191.06947654
Charge
0
InChI
InChI=1S/C9H9N3O2/c1-5-3-8-10-4-7(9(13)14)6(2)12(8)11-5/h3-4H,1-2H3,(H,13,14)
InChIKey
CACYYYIWDACOAQ-UHFFFAOYSA-N
Canonic Smiles
Cc1c(cnc2n1nc(c2)C)C(=O)O
Isomeric Smiles
n12nc(cc1ncc(c2C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.5162537
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3697813
LogD (pH = 7.4)
-2.739784
Log P
0.42185554
Molar Refractivity
60.771
Polarizability
18.310308
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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