Molecule

ID:37178

General Information
Structure
MolImage
Molecular Formula
C₆H₈ClN₃
Molecular Mass
157.60082
Exact Mass
157.04067495
Charge
0
InChI
InChI=1S/C6H8ClN3/c1-2-8-6-4-3-5(7)9-10-6/h3-4H,2H2,1H3,(H,8,10)
InChIKey
STAKPHFAQGICDI-UHFFFAOYSA-N
Canonic Smiles
CCNc1ccc(nn1)Cl
Isomeric Smiles
c1cc(nnc1Cl)NCC
Calculated Properties
JChem
Acid pKa
19.279762
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0237616
LogD (pH = 7.4)
1.024065
Log P
1.024069
Molar Refractivity
44.8864
Polarizability
15.338268
Polar Surface Area
37.81
Rotatable Bonds
2
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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