Molecule

ID:61921

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₄
Molecular Mass
184.19732
Exact Mass
184.07489628
Charge
0
InChI
InChI=1S/C10H8N4/c1-2-5-9-8(4-1)12-10(13-9)14-7-3-6-11-14/h1-7H,(H,12,13)
InChIKey
QMKRHMVAGXMKAA-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)[nH]c(n2)n1cccn1
Isomeric Smiles
c1(nc2c([nH]1)cccc2)n1nccc1
Calculated Properties
JChem
Acid pKa
13.364093
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9630258
LogD (pH = 7.4)
2.0286617
Log P
2.0295725
Molar Refractivity
52.8035
Polarizability
21.059576
Polar Surface Area
46.5
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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