Molecule

ID:14844

General Information
Structure
MolImage
Molecular Formula
C₄H₄ClN₃O₂
Molecular Mass
161.54646
Exact Mass
160.99920406
Charge
0
InChI
InChI=1S/C4H4ClN3O2/c1-10-4(9)2-3(5)7-8-6-2/h1H3,(H,6,7,8)
InChIKey
FTUOGIDBNRPVFI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nn[nH]c1Cl
Isomeric Smiles
c1(c([nH]nn1)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
4.322248
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6646121
LogD (pH = 7.4)
-1.1925666
Log P
0.40493658
Molar Refractivity
34.5616
Polarizability
12.904899
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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