Molecule

ID:50785

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClN₃O
Molecular Mass
171.58434
Exact Mass
171.01993951
Charge
0
InChI
InChI=1S/C6H6ClN3O/c7-5-4(6(8)10-11)2-1-3-9-5/h1-3,11H,(H2,8,10)
InChIKey
PMCUAFXCQFZXSH-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\O)/c1cccnc1Cl
Isomeric Smiles
c1(/C(=N/O)/N)c(nccc1)Cl
Calculated Properties
JChem
Acid pKa
9.551905
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.49648944
LogD (pH = 7.4)
0.49403545
Log P
0.497082
Molar Refractivity
42.7894
Polarizability
15.832029
Polar Surface Area
71.5
Rotatable Bonds
1
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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