Molecule

ID:62409

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)11-7-3-1-2-6(4-7)9(13)14/h1-4H,5H2,(H,11,12)(H,13,14)
InChIKey
UDZHNOUYXZRNPF-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cccc(c1)C(=O)O
Isomeric Smiles
C(=O)(c1cc(NC(=O)CCl)ccc1)O
Calculated Properties
JChem
Acid pKa
3.9193633
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.18115434
LogD (pH = 7.4)
-1.7975973
Log P
1.405883
Molar Refractivity
52.9304
Polarizability
19.471338
Polar Surface Area
66.4
Rotatable Bonds
3
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
No Data Available
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Molecule Details
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References
Bioactivity
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