Molecule

ID:30831

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄
Molecular Mass
160.17592
Exact Mass
160.07489628
Charge
0
InChI
InChI=1S/C8H8N4/c9-7-3-1-2-6(4-7)8-10-5-11-12-8/h1-5H,9H2,(H,10,11,12)
InChIKey
VSXMKTLGTASQST-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1nnc[nH]1
Isomeric Smiles
c1(nnc[nH]1)c1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
9.951038
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.08517577
LogD (pH = 7.4)
0.08899307
Log P
0.09016843
Molar Refractivity
59.031
Polarizability
17.669933
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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