Molecule

ID:112066

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄O₂
Molecular Mass
166.13744
Exact Mass
166.04907545
Charge
0
InChI
InChI=1S/C6H6N4O2/c7-5(11)3-4(6(8)12)10-2-1-9-3/h1-2H,(H2,7,11)(H2,8,12)
InChIKey
TZMYZOQDDVSLJU-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1nccnc1C(=O)N
Isomeric Smiles
NC(=O)c1nccnc1C(=O)N
Calculated Properties
JChem
Acid pKa
10.728305
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.9891155
LogD (pH = 7.4)
-1.988936
Log P
-1.9891177
Molar Refractivity
39.157
Polarizability
14.394336
Polar Surface Area
111.96
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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