Molecule

ID:70529

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄O₂
Molecular Mass
166.13744
Exact Mass
166.04907545
Charge
0
InChI
InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey
GMSNIKWWOQHZGF-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)c2c(n1C)nc[nH]2
Isomeric Smiles
[nH]1cnc2n(c(=O)[nH]c(=O)c12)C
Calculated Properties
JChem
LogD (pH = 7.4)
-1.11
LogD (pH = 5.5)
-0.99
Log P
-0.99
Rotatable Bonds
0
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
7.86
Polar Surface Area
78.09
Polarizability
14.75
Molar Refractivity
40.04
LOG S
-1.48
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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