Molecule

ID:21584

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₃
Molecular Mass
186.59238
Exact Mass
186.00837176
Charge
0
InChI
InChI=1S/C8H7ClO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
OPQYFNRLWBWCST-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccccc1Cl
Isomeric Smiles
C(=O)(COc1c(Cl)cccc1)O
Calculated Properties
JChem
Acid pKa
3.1459298
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.43031326
LogD (pH = 7.4)
-1.5568764
Log P
1.8976026
Molar Refractivity
43.4106
Polarizability
17.173698
Polar Surface Area
46.53
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
References
Bioactivity
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