Molecule

ID:67320

General Information
Structure
Molecular Formula
C₆H₄N₄O₂
Molecular Mass
164.12156
Exact Mass
164.03342539
Charge
0
InChI
InChI=1S/C6H4N4O2/c11-5-3-1-7-8-2-4(3)9-6(12)10-5/h1-2H,(H2,9,10,11,12)
InChIKey
OXXOHYAWQSFGSU-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2cnncc2c(=O)[nH]1
Isomeric Smiles
c1c2c(cnn1)c(=O)[nH]c(=O)[nH]2
Calculated Properties
JChem
Acid pKa
9.001911
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.8006415
LogD (pH = 7.4)
-0.81108904
Log P
-0.8004948
Molar Refractivity
41.4825
Polarizability
13.880168
Polar Surface Area
83.98
Rotatable Bonds
0
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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