Molecule

ID:34087

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃
Molecular Mass
169.61152
Exact Mass
169.04067495
Charge
0
InChI
InChI=1S/C7H8ClN3/c8-6-3-4-7(11-10-6)9-5-1-2-5/h3-5H,1-2H2,(H,9,11)
InChIKey
ZBFZCCNIZKJPEM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)NC1CC1
Isomeric Smiles
c1c(nnc(c1)NC1CC1)Cl
Calculated Properties
JChem
Acid pKa
18.191736
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1325448
LogD (pH = 7.4)
1.1328219
Log P
1.1328255
Molar Refractivity
47.349
Polarizability
16.45452
Polar Surface Area
37.81
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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