Molecule

ID:52754

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₄
Molecular Mass
244.67966
Exact Mass
244.05157399
Charge
0
InChI
InChI=1S/C12H9ClN4/c13-11-10-9(16-12(14)17-11)6-8(15-10)7-4-2-1-3-5-7/h1-6,15H,(H2,14,16,17)
InChIKey
QTQXQWXWYNHHTD-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2cc([nH]c2c(n1)Cl)c1ccccc1
Isomeric Smiles
c1(nc(c2c(n1)cc([nH]2)c1ccccc1)Cl)N
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7749782
LogD (pH = 7.4)
2.7756455
Log P
2.7756562
Molar Refractivity
68.963
Polarizability
27.80363
Polar Surface Area
67.59
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
12.638845
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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