Molecule

ID:18769

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃
Molecular Mass
173.21444
Exact Mass
173.09529737
Charge
0
InChI
InChI=1S/C10H11N3/c1-7-9(12-13-10(7)11)8-5-3-2-4-6-8/h2-6H,1H3,(H3,11,12,13)
InChIKey
PJNHMZXAVFWBIL-UHFFFAOYSA-N
Canonic Smiles
Cc1c(N)[nH]nc1c1ccccc1
Isomeric Smiles
c1(c(n[nH]c1N)c1ccccc1)C
Calculated Properties
JChem
Acid pKa
15.543206
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0774558
LogD (pH = 7.4)
2.0842052
Log P
2.084292
Molar Refractivity
53.5045
Polarizability
21.02805
Polar Surface Area
54.7
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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