Molecule

ID:70674

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₂
Molecular Mass
170.59298
Exact Mass
170.01345714
Charge
0
InChI
InChI=1S/C8H7ClO2/c1-5(10)8-6(9)3-2-4-7(8)11/h2-4,11H,1H3
InChIKey
RUSSVKYJPIADHS-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c(O)cccc1Cl
Isomeric Smiles
C(=O)(C)c1c(cccc1O)Cl
Calculated Properties
JChem
Acid pKa
8.522939
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4809642
LogD (pH = 7.4)
2.450073
Log P
2.4813726
Molar Refractivity
43.2465
Polarizability
16.583693
Polar Surface Area
37.3
Rotatable Bonds
1
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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