Molecule

ID:61450

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₄
Molecular Mass
168.5837
Exact Mass
168.02027386
Charge
0
InChI
InChI=1S/C6H5ClN4/c7-4-3-1-2-9-5(3)11-6(8)10-4/h1-2H,(H3,8,9,10,11)
InChIKey
VIVLSUIQHWGALQ-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)c2c(n1)[nH]cc2
Isomeric Smiles
n1c2c(c(nc1N)Cl)cc[nH]2
Calculated Properties
JChem
Acid pKa
13.143116
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1890012
LogD (pH = 7.4)
1.1900276
Log P
1.1900414
Molar Refractivity
44.2739
Polarizability
16.196732
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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