Molecule

ID:54923

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₄
Molecular Mass
168.5837
Exact Mass
168.02027386
Charge
0
InChI
InChI=1S/C6H5ClN4/c7-5-4-3(1-2-9-4)10-6(8)11-5/h1-2,9H,(H2,8,10,11)
InChIKey
NCSPBRYDQWLYLE-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)c2c(n1)cc[nH]2
Isomeric Smiles
c1(nc2c(c(n1)Cl)[nH]cc2)N
Calculated Properties
JChem
Acid pKa
13.8056135
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2074322
LogD (pH = 7.4)
1.2084169
Log P
1.2084297
Molar Refractivity
43.9493
Polarizability
16.848774
Polar Surface Area
67.59
Rotatable Bonds
0
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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