Molecule

ID:12641

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClNO₃
Molecular Mass
223.61254
Exact Mass
223.00362074
Charge
0
InChI
InChI=1S/C10H6ClNO3/c11-7-3-1-2-5-8(7)12-4-6(9(5)13)10(14)15/h1-4H,(H,12,13)(H,14,15)
InChIKey
MQDCOKGAQYWIDE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]c2c(c1=O)cccc2Cl
Isomeric Smiles
c1cc(c2c(c1)c(=O)c(c[nH]2)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
5.442315
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8200244
LogD (pH = 7.4)
0.6230958
Log P
2.1412177
Molar Refractivity
55.8978
Polarizability
20.3985
Polar Surface Area
66.4
Rotatable Bonds
1
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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