Molecule

ID:51786

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO₃
Molecular Mass
213.61772
Exact Mass
213.0192708
Charge
0
InChI
InChI=1S/C9H8ClNO3/c10-5-8(12)11-7-4-2-1-3-6(7)9(13)14/h1-4H,5H2,(H,11,12)(H,13,14)
InChIKey
OKAPEGBSNZHDIW-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccccc1C(=O)O
Isomeric Smiles
c1(c(NC(=O)CCl)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5577164
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.11975997
LogD (pH = 7.4)
-1.3014494
Log P
2.055883
Molar Refractivity
52.9304
Polarizability
19.473043
Polar Surface Area
66.4
Rotatable Bonds
3
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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