Molecule

ID:40135

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄
Molecular Mass
160.17592
Exact Mass
160.07489628
Charge
0
InChI
InChI=1S/C8H8N4/c1-6-2-4-7(5-3-6)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)
InChIKey
BCCJIAZPYBJASR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1n[nH]nn1
Isomeric Smiles
c1(nn[nH]n1)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
7.504623
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.448268
LogD (pH = 7.4)
2.210055
Log P
2.452423
Molar Refractivity
58.4614
Polarizability
17.418585
Polar Surface Area
54.46
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
References
Bioactivity
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