Molecule

ID:64557

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₃
Molecular Mass
167.59564
Exact Mass
167.02502489
Charge
0
InChI
InChI=1S/C7H6ClN3/c8-6-3-5(9)4-1-2-10-7(4)11-6/h1-3H,(H3,9,10,11)
InChIKey
IKFOABTXBHOTPL-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(N)c2c(n1)[nH]cc2
Isomeric Smiles
c12c(c(cc(n1)Cl)N)cc[nH]2
Calculated Properties
JChem
Acid pKa
14.671488
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.1849108
LogD (pH = 7.4)
1.2166721
Log P
1.2170933
Molar Refractivity
45.5067
Polarizability
17.043287
Polar Surface Area
54.7
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
No Data Available
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Molecule Details
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References
Bioactivity
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