Molecule

ID:108141

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₂
Molecular Mass
170.59298
Exact Mass
170.01345714
Charge
0
InChI
InChI=1S/C8H7ClO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)
InChIKey
QKSGIGXOKHZCQZ-UHFFFAOYSA-N
Canonic Smiles
ClC(c1ccccc1)C(=O)O
Isomeric Smiles
OC(=O)C(Cl)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.7787871
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5277413
LogD (pH = 7.4)
-1.0215684
Log P
2.2504275
Molar Refractivity
41.7548
Polarizability
16.381369
Polar Surface Area
37.3
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
No Data Available
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Molecule Details
References
Bioactivity
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