Molecule
ID:58326
General Information
Molecular Formula
C₆H₄N₄O₂
Molecular Mass
164.12156
Exact Mass
164.03342539
Charge
0
InChI
InChI=1S/C6H4N4O2/c11-6-10-9-5(12-6)4-3-7-1-2-8-4/h1-3H,(H,10,11)
InChIKey
XZMSQFXKJVQENL-UHFFFAOYSA-N
Canonic Smiles
Oc1nnc(o1)c1cnccn1
Isomeric Smiles
c1cncc(n1)c1nnc(o1)O
Calculated Properties
JChem
Acid pKa
3.3465278
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.1681256
LogD (pH = 7.4)
-2.2660573
Log P
-0.68935406
Molar Refractivity
48.8536
Polarizability
14.665605
Polar Surface Area
84.93
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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