Molecule

ID:90895

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClNO₃
Molecular Mass
223.61254
Exact Mass
223.00362074
Charge
0
InChI
InChI=1S/C10H6ClNO3/c11-7-3-1-6(2-4-7)9-8(10(13)14)12-5-15-9/h1-5H,(H,13,14)
InChIKey
WGPXKQGURSURNU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncoc1c1ccc(cc1)Cl
Isomeric Smiles
n1coc(c1C(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.9122136
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.53591305
LogD (pH = 7.4)
-1.0773987
Log P
2.1298416
Molar Refractivity
53.4701
Polarizability
21.512335
Polar Surface Area
63.33
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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