Molecule

ID:118531

General Information
Structure
MolImage
Molecular Formula
C₅H₃ClN₂O₃
Molecular Mass
174.54192
Exact Mass
173.98321965
Charge
0
InChI
InChI=1S/C5H3ClN2O3/c6-4-2(1-9)3(5(10)11)7-8-4/h1H,(H,7,8)(H,10,11)
InChIKey
JZTDIQAQWMQYQH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Cl)[nH]nc1C(=O)O
Isomeric Smiles
c1(c(c([nH]n1)Cl)C=O)C(=O)O
Calculated Properties
JChem
Acid pKa
4.058599
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0992875
LogD (pH = 7.4)
-2.712332
Log P
0.35242072
Molar Refractivity
38.0195
Polarizability
13.6181135
Polar Surface Area
83.05
Rotatable Bonds
2
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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