Molecule

ID:53795

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄
Molecular Mass
134.13864
Exact Mass
134.05924621
Charge
0
InChI
InChI=1S/C6H6N4/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2,(H,8,9,10)
InChIKey
XSFHICWNEBCMNN-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nn[nH]2
Isomeric Smiles
n1[nH]c2c(n1)cc(cc2)N
Calculated Properties
JChem
Acid pKa
9.432485
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.471489
LogD (pH = 7.4)
0.46843308
Log P
0.47235623
Molar Refractivity
38.7585
Polarizability
14.900304
Polar Surface Area
67.59
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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