Molecule

ID:53060

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃
Molecular Mass
147.17716
Exact Mass
147.0796473
Charge
0
InChI
InChI=1S/C8H9N3/c1-5-7-4-6(9)2-3-8(7)11-10-5/h2-4H,9H2,1H3,(H,10,11)
InChIKey
HQMYDRGGBUKAKP-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)c(C)n[nH]2
Isomeric Smiles
c1(ccc2c(c1)c(n[nH]2)C)N
Calculated Properties
JChem
Acid pKa
15.068958
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.59470016
LogD (pH = 7.4)
0.59870064
Log P
0.5987519
Molar Refractivity
45.365
Polarizability
17.56209
Polar Surface Area
54.7
Rotatable Bonds
0
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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