Molecule

ID:113388

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₅
Molecular Mass
175.19056
Exact Mass
175.08579531
Charge
0
InChI
InChI=1S/C8H9N5/c9-7-11-8(10)13(12-7)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)
InChIKey
QCYJCZJMOAWVPC-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(nn1c1ccccc1)N
Isomeric Smiles
n1c(n(nc1N)c1ccccc1)N
Calculated Properties
JChem
Acid pKa
15.550302
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0536332
LogD (pH = 7.4)
1.0774165
Log P
1.0777287
Molar Refractivity
52.4139
Polarizability
18.786222
Polar Surface Area
82.75
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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