Molecule

ID:30961

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₄O₂
Molecular Mass
164.12156
Exact Mass
164.03342539
Charge
0
InChI
InChI=1S/C6H4N4O2/c11-5(12)4-8-6-7-2-1-3-10(6)9-4/h1-3H,(H,11,12)
InChIKey
SIJYLNWLBGNWSS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(n1)nccc2
Isomeric Smiles
n1c(nn2c1nccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.741059
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.039553
LogD (pH = 7.4)
-2.8948135
Log P
0.6605219
Molar Refractivity
50.522
Polarizability
14.034212
Polar Surface Area
80.38
Rotatable Bonds
1
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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