Molecule

ID:64907

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClN₃O
Molecular Mass
169.56846
Exact Mass
169.00428944
Charge
0
InChI
InChI=1S/C6H4ClN3O/c7-4-2-1-3-5(9-4)10-6(11)8-3/h1-2H,(H2,8,9,10,11)
InChIKey
XJFIKRXIJXAJGH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(n1)[nH]c(=O)[nH]2
Isomeric Smiles
c1c(nc2c(c1)[nH]c(=O)[nH]2)Cl
Calculated Properties
JChem
Acid pKa
10.691708
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.3464135
LogD (pH = 7.4)
1.3462056
Log P
1.3464164
Molar Refractivity
44.0175
Polarizability
14.915872
Polar Surface Area
54.02
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
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Molecule Details
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References
Bioactivity
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