Molecule

ID:77309

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClN₃O
Molecular Mass
169.56846
Exact Mass
169.00428944
Charge
0
InChI
InChI=1S/C6H4ClN3O/c7-4-1-2-5-6(3-4)10(11)9-8-5/h1-3,11H
InChIKey
TZCYLJGNWDVJRA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)n(O)nn2
Isomeric Smiles
n1nc2c(cc(cc2)Cl)n1O
Calculated Properties
JChem
Acid pKa
6.7380977
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2087126
LogD (pH = 7.4)
0.4938257
Log P
1.2330219
Molar Refractivity
50.9468
Polarizability
16.281849
Polar Surface Area
50.94
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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