Molecule

ID:28521

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₅
Molecular Mass
163.17986
Exact Mass
163.08579531
Charge
0
InChI
InChI=1S/C7H9N5/c1-5-6(8)7(11-10-5)12-3-2-9-4-12/h2-4H,8H2,1H3,(H,10,11)
InChIKey
JNKUJBTVENGRTR-UHFFFAOYSA-N
Canonic Smiles
Nc1c(C)[nH]nc1n1cncc1
Isomeric Smiles
c1(c(c([nH]n1)C)N)n1cncc1
Calculated Properties
JChem
Acid pKa
19.152002
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.060859
LogD (pH = 7.4)
-0.50827295
Log P
-0.4818
Molar Refractivity
57.8574
Polarizability
16.470188
Polar Surface Area
72.52
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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