Molecule

ID:58724

General Information
Structure
MolImage
Molecular Formula
C₄H₄ClN₃O₂
Molecular Mass
161.54646
Exact Mass
160.99920406
Charge
0
InChI
InChI=1S/C4H4ClN3O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H,6,7,8)
InChIKey
NDZVUEAMBRJIIJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(n[nH]1)Cl
Isomeric Smiles
n1c([nH]nc1Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
5.1531215
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.19524565
LogD (pH = 7.4)
-0.84322065
Log P
0.6804824
Molar Refractivity
35.9206
Polarizability
12.965846
Polar Surface Area
67.87
Rotatable Bonds
2
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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