Molecule
ID:34381
General Information
Molecular Formula
C₇H₉N₅
Molecular Mass
163.17986
Exact Mass
163.08579531
Charge
0
InChI
InChI=1S/C7H9N5/c1-4-3-5(2)12-7(9-4)10-6(8)11-12/h3H,1-2H3,(H2,8,11)
InChIKey
PKNZUAYXDJNFPY-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)n2c(n1)nc(n2)N
Isomeric Smiles
c12n(nc(n1)N)c(cc(n2)C)C
Calculated Properties
JChem
Acid pKa
14.861359
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.39330533
LogD (pH = 7.4)
0.39334366
Log P
0.39334416
Molar Refractivity
57.9925
Polarizability
16.209574
Polar Surface Area
69.1
Rotatable Bonds
0
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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