Molecule

ID:14760

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₂
Molecular Mass
204.18542
Exact Mass
204.06472552
Charge
0
InChI
InChI=1S/C9H8N4O2/c1-6-10-11-12-13(6)8-4-2-7(3-5-8)9(14)15/h2-5H,1H3,(H,14,15)
InChIKey
LKOPFDHSPOYDJO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)n1nnnc1C
Isomeric Smiles
n1(nnnc1C)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.5106897
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.23912092
LogD (pH = 7.4)
-2.009002
Log P
0.7913178
Molar Refractivity
54.6898
Polarizability
19.795778
Polar Surface Area
80.9
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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