Molecule

ID:118268

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₂
Molecular Mass
204.18542
Exact Mass
204.06472552
Charge
0
InChI
InChI=1S/C9H8N4O2/c14-8(15)4-7-11-9(13-12-7)6-2-1-3-10-5-6/h1-3,5H,4H2,(H,14,15)(H,11,12,13)
InChIKey
HDBFWGVHIUCNPU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1[nH]nc(n1)c1cccnc1
Isomeric Smiles
n1c(n[nH]c1CC(=O)O)c1cnccc1
Calculated Properties
JChem
Acid pKa
3.376101
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.0559087
LogD (pH = 7.4)
-2.633931
Log P
0.12831883
Molar Refractivity
62.9585
Polarizability
19.873709
Polar Surface Area
91.76
Rotatable Bonds
3
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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