Molecule

ID:58076

General Information
Structure
MolImage
Molecular Formula
C₅H₇ClN₄
Molecular Mass
158.58888
Exact Mass
158.03592392
Charge
0
InChI
InChI=1S/C5H7ClN4/c1-8-4-2-3(6)9-5(7)10-4/h2H,1H3,(H3,7,8,9,10)
InChIKey
CXWJDRREGHIEMH-UHFFFAOYSA-N
Canonic Smiles
CNc1cc(Cl)nc(n1)N
Isomeric Smiles
c1(nc(cc(n1)NC)Cl)N
Calculated Properties
JChem
Acid pKa
16.407274
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6254313
LogD (pH = 7.4)
0.78850967
Log P
0.79105306
Molar Refractivity
43.7421
Polarizability
14.6688
Polar Surface Area
63.83
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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