Molecule

ID:114870

General Information
Structure
MolImage
Molecular Formula
C₅H₃ClN₂O₃
Molecular Mass
174.54192
Exact Mass
173.98321965
Charge
0
InChI
InChI=1S/C5H3ClN2O3/c6-3-1-2(5(10)11)4(9)8-7-3/h1H,(H,8,9)(H,10,11)
InChIKey
LIXNWFSTAHULTE-UHFFFAOYSA-N
Canonic Smiles
Clc1n[nH]c(=O)c(c1)C(=O)O
Isomeric Smiles
c1(c(=O)[nH]nc(c1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1379542
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.6092315
LogD (pH = 7.4)
-3.7376912
Log P
-0.27378374
Molar Refractivity
36.8191
Polarizability
13.589302
Polar Surface Area
78.76
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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