Molecule
ID:41784
General Information
Molecular Formula
C₈H₈N₄
Molecular Mass
160.17592
Exact Mass
160.07489628
Charge
0
InChI
InChI=1S/C8H8N4/c1-6-4-7(12-11-6)8-5-9-2-3-10-8/h2-5H,1H3,(H,11,12)
InChIKey
XNDQRIIOZMSTLV-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]nc(c1)c1nccnc1
Isomeric Smiles
n1c(cc([nH]1)C)c1nccnc1
Calculated Properties
JChem
Acid pKa
14.168982
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.46053684
LogD (pH = 7.4)
0.46057177
Log P
0.4605723
Molar Refractivity
44.9735
Polarizability
18.073025
Polar Surface Area
54.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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