Molecule

ID:41441

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄
Molecular Mass
160.17592
Exact Mass
160.07489628
Charge
0
InChI
InChI=1S/C8H8N4/c9-8-6(5-11-12-8)7-3-1-2-4-10-7/h1-5H,(H3,9,11,12)
InChIKey
CGIZENYGUOWMQN-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]ncc1c1ccccn1
Isomeric Smiles
c1(c([nH]nc1)N)c1ncccc1
Calculated Properties
JChem
Acid pKa
13.027779
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.3485004
LogD (pH = 7.4)
0.35313773
Log P
0.3531981
Molar Refractivity
46.3064
Polarizability
18.336014
Polar Surface Area
67.59
Rotatable Bonds
1
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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