Molecule
ID:45094
General Information
Molecular Formula
C₆H₆N₄
Molecular Mass
134.13864
Exact Mass
134.05924621
Charge
0
InChI
InChI=1S/C6H6N4/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2,(H,8,9,10)
InChIKey
ZDWPBMJZDNXTPG-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc2c1nn[nH]2
Isomeric Smiles
n1nc2c([nH]1)cccc2N
Calculated Properties
JChem
Acid pKa
9.445924
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.4722519
LogD (pH = 7.4)
0.46856135
Log P
0.47235623
Molar Refractivity
38.7585
Polarizability
14.902754
Polar Surface Area
67.59
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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