Molecule

ID:54907

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃
Molecular Mass
169.61152
Exact Mass
169.04067495
Charge
0
InChI
InChI=1S/C7H8ClN3/c8-5-3-6(9)11-7(10-5)4-1-2-4/h3-4H,1-2H2,(H2,9,10,11)
InChIKey
WBQKIWSXIDSZQE-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(Cl)nc(n1)C1CC1
Isomeric Smiles
c1(nc(cc(n1)Cl)N)C1CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9634919
LogD (pH = 7.4)
1.9730467
Log P
1.9731699
Molar Refractivity
45.6259
Polarizability
16.371124
Polar Surface Area
51.8
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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