Molecule

ID:40219

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₅
Molecular Mass
163.17986
Exact Mass
163.08579531
Charge
0
InChI
InChI=1S/C7H9N5/c1-6(7-2-3-9-11-7)12-5-8-4-10-12/h2-6H,1H3,(H,9,11)
InChIKey
JUQYUICLZWLXOV-UHFFFAOYSA-N
Canonic Smiles
CC(n1cncn1)c1n[nH]cc1
Isomeric Smiles
n1(ncnc1)C(c1n[nH]cc1)C
Calculated Properties
JChem
Acid pKa
14.859018
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.39307287
LogD (pH = 7.4)
0.39347434
Log P
0.39347947
Molar Refractivity
56.4072
Polarizability
16.285793
Polar Surface Area
59.39
Rotatable Bonds
2
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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