Molecule

ID:64322

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃
Molecular Mass
171.19856
Exact Mass
171.0796473
Charge
0
InChI
InChI=1S/C10H9N3/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10/h1-8H,(H,11,12,13)
InChIKey
XGXNTJHZPBRBHJ-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)Nc1ncccn1
Isomeric Smiles
c1(ncccn1)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
13.40226
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1682384
LogD (pH = 7.4)
2.1684442
Log P
2.1684473
Molar Refractivity
51.1545
Polarizability
19.27326
Polar Surface Area
37.81
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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