Molecule

ID:63113

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClN₃O
Molecular Mass
169.56846
Exact Mass
169.00428944
Charge
0
InChI
InChI=1S/C6H4ClN3O/c7-6-8-2-3-1-4(11)9-5(3)10-6/h2H,1H2,(H,8,9,10,11)
InChIKey
HJWLJBJSDPPAFY-UHFFFAOYSA-N
Canonic Smiles
Clc1nc2NC(=O)Cc2cn1
Isomeric Smiles
n1c(nc2c(c1)CC(=O)N2)Cl
Calculated Properties
JChem
Acid pKa
11.093253
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.65154636
LogD (pH = 7.4)
0.65146095
Log P
0.65154773
Molar Refractivity
42.0613
Polarizability
14.817977
Polar Surface Area
54.88
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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