Molecule

ID:17166

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄
Molecular Mass
160.17592
Exact Mass
160.07489628
Charge
0
InChI
InChI=1S/C8H8N4/c9-8-5-7(11-12-8)6-3-1-2-4-10-6/h1-5H,(H3,9,11,12)
InChIKey
RJFHMLHZCNZQMA-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]nc(c1)c1ccccn1
Isomeric Smiles
c1(c2ccccn2)cc([nH]n1)N
Calculated Properties
JChem
Acid pKa
13.747232
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7383672
LogD (pH = 7.4)
0.73903966
Log P
0.7390484
Molar Refractivity
45.9344
Polarizability
18.33948
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
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Molecule Details
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References
Bioactivity
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