Molecule

ID:45112

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₃
Molecular Mass
167.59564
Exact Mass
167.02502489
Charge
0
InChI
InChI=1S/C7H6ClN3/c8-5-3-1-2-4-6(5)10-11-7(4)9/h1-3H,(H3,9,10,11)
InChIKey
HNISSRAYDSNHNN-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc2c1[nH]nc2N
Isomeric Smiles
[nH]1c2c(c(n1)N)cccc2Cl
Calculated Properties
JChem
Acid pKa
14.247429
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6646649
LogD (pH = 7.4)
1.6658685
Log P
1.6658839
Molar Refractivity
45.8918
Polarizability
17.651588
Polar Surface Area
54.7
Rotatable Bonds
0
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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