Molecule

ID:24771

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄
Molecular Mass
134.13864
Exact Mass
134.05924621
Charge
0
InChI
InChI=1S/C6H6N4/c7-5-4-2-1-3-8-6(4)10-9-5/h1-3H,(H3,7,8,9,10)
InChIKey
LUAQTQAFUORQHV-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c2c1cccn2
Isomeric Smiles
n1[nH]c2c(c1N)cccn2
Calculated Properties
JChem
Acid pKa
14.698795
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.20997001
LogD (pH = 7.4)
0.21160795
Log P
0.2116289
Molar Refractivity
38.8827
Polarizability
14.211187
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
No Data Available
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Molecule Details
References
Bioactivity
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