Molecule

ID:11577

General Information
Structure
Molecular Formula
C₉H₈ClNO₃
Molecular Mass
213.61772
Exact Mass
213.0192708
Charge
0
InChI
InChI=1S/C9H8ClNO3/c10-4-9(12)11-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2,(H,11,12)
InChIKey
HBIYZYYNHWRQMC-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc2c(c1)OCO2
Isomeric Smiles
c12cc(NC(=O)CCl)ccc1OCO2
Calculated Properties
JChem
Acid pKa
13.49926
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3715335
LogD (pH = 7.4)
1.3715332
Log P
1.3715335
Molar Refractivity
51.4411
Polarizability
19.601282
Polar Surface Area
47.56
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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