Molecule

ID:11708

General Information
Structure
MolImage
Molecular Formula
C₄H₄ClN₃O
Molecular Mass
145.54706
Exact Mass
145.00428944
Charge
0
InChI
InChI=1S/C4H4ClN3O/c5-3-2(6)4(9)8-1-7-3/h1H,6H2,(H,7,8,9)
InChIKey
LVMZMDMVDWIZAL-UHFFFAOYSA-N
Canonic Smiles
Nc1c(O)ncnc1Cl
Isomeric Smiles
c1(c(ncnc1O)Cl)N
Calculated Properties
JChem
Acid pKa
12.8776045
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.33592343
LogD (pH = 7.4)
0.33592212
Log P
0.33592355
Molar Refractivity
35.5832
Polarizability
12.37845
Polar Surface Area
72.03
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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