Molecule

ID:34437

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₆
Molecular Mass
176.17862
Exact Mass
176.08104429
Charge
0
InChI
InChI=1S/C7H8N6/c8-13-7(10-11-12-13)9-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10,12)
InChIKey
SFOKIBXOKFIPKT-UHFFFAOYSA-N
Canonic Smiles
Nn1nnnc1Nc1ccccc1
Isomeric Smiles
n1(nnnc1Nc1ccccc1)N
Calculated Properties
JChem
Acid pKa
11.044405
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.38760352
LogD (pH = 7.4)
0.38751623
Log P
0.3876124
Molar Refractivity
61.0815
Polarizability
17.287947
Polar Surface Area
81.65
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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