Molecule

ID:115243

General Information
Structure
Molecular Formula
C₉H₆ClNO₃
Molecular Mass
211.60184
Exact Mass
211.00362074
Charge
0
InChI
InChI=1S/C9H6ClNO3/c10-8(12)5-11-6-3-1-2-4-7(6)14-9(11)13/h1-4H,5H2
InChIKey
VFFIRNBFPYXJDF-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)Cn1c(=O)oc2c1cccc2
Isomeric Smiles
n1(c(=O)oc2c1cccc2)CC(=O)Cl
Calculated Properties
JChem
Acid pKa
19.180141
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2070056
LogD (pH = 7.4)
1.2070056
Log P
1.2070056
Molar Refractivity
49.3232
Polarizability
19.042902
Polar Surface Area
46.61
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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