Molecule

ID:72181

General Information
Structure
MolImage
Molecular Formula
C₄H₄N₆O₂
Molecular Mass
168.11356
Exact Mass
168.0395734
Charge
0
InChI
InChI=1S/C4H4N6O2/c5-3(11)4-8-2(9-12-4)1-7-10-6/h1H2,(H2,5,11)
InChIKey
DHLBXCSYEQOBBB-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=NCc1noc(n1)C(=O)N
Isomeric Smiles
c1(nc(no1)CN=[N+]=[N-])C(=O)N
Calculated Properties
JChem
Acid pKa
11.1416445
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.6314447
LogD (pH = 7.4)
-0.6314952
Log P
-0.5421429
Molar Refractivity
37.8488
Polarizability
12.785581
Polar Surface Area
111.44
Rotatable Bonds
3
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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