Molecule

ID:53830

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃
Molecular Mass
171.19856
Exact Mass
171.0796473
Charge
0
InChI
InChI=1S/C10H9N3/c11-10-12-7-6-9(13-10)8-4-2-1-3-5-8/h1-7H,(H2,11,12,13)
InChIKey
DMEGQEWPMXDRMO-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1ccccc1
Isomeric Smiles
n1c(nc(cc1)c1ccccc1)N
Calculated Properties
JChem
Acid pKa
16.540277
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.914799
LogD (pH = 7.4)
1.9324412
Log P
1.9326712
Molar Refractivity
52.1329
Polarizability
20.677683
Polar Surface Area
51.8
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
No Data Available
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Molecule Details
References
Bioactivity
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