Molecule

ID:101665

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄
Molecular Mass
160.17592
Exact Mass
160.07489628
Charge
0
InChI
InChI=1S/C8H8N4/c9-8-7(5-11-12-8)6-1-3-10-4-2-6/h1-5H,(H3,9,11,12)
InChIKey
MDKZAJFENNTSET-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]ncc1c1ccncc1
Isomeric Smiles
c1(c([nH]nc1)N)c1ccncc1
Calculated Properties
JChem
Acid pKa
13.942298
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.068102926
LogD (pH = 7.4)
-0.033120688
Log P
-0.032652203
Molar Refractivity
46.6784
Polarizability
18.329805
Polar Surface Area
67.59
Rotatable Bonds
1
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
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References
Bioactivity
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