Molecule

ID:76669

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄O₂
Molecular Mass
204.18542
Exact Mass
204.06472552
Charge
0
InChI
InChI=1S/C9H8N4O2/c10-8-7(9(14)15)11-13(12-8)6-4-2-1-3-5-6/h1-5H,(H2,10,12)(H,14,15)
InChIKey
JBZRUGXIAJOSDU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn(nc1N)c1ccccc1
Isomeric Smiles
n1(c2ccccc2)nc(c(n1)C(=O)O)N
Calculated Properties
JChem
Acid pKa
3.3868737
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.42190328
LogD (pH = 7.4)
-1.8318137
Log P
1.6834
Molar Refractivity
65.5657
Polarizability
20.022799
Polar Surface Area
94.03
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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