Molecule

ID:62848

General Information
Structure
Molecular Formula
C₉H₅ClN₂O₃
Molecular Mass
224.6006
Exact Mass
223.99886971
Charge
0
InChI
InChI=1S/C9H5ClN2O3/c10-6-2-1-4-5(7(13)9(14)15)3-11-8(4)12-6/h1-3H,(H,11,12)(H,14,15)
InChIKey
CMXMHPLAGXRIMB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(n1)[nH]cc2C(=O)C(=O)O
Isomeric Smiles
c1(c2c(nc(cc2)Cl)[nH]c1)C(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.5416856
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2939198
LogD (pH = 7.4)
-1.9464049
Log P
1.5632609
Molar Refractivity
53.004
Polarizability
20.274837
Polar Surface Area
83.05
Rotatable Bonds
2
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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