Molecule

ID:69475

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₂
Molecular Mass
170.59298
Exact Mass
170.01345714
Charge
0
InChI
InChI=1S/C8H7ClO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
YTEUDCIEJDRJTM-UHFFFAOYSA-N
Canonic Smiles
ClCc1ccccc1C(=O)O
Isomeric Smiles
C(=O)(c1c(cccc1)CCl)O
Calculated Properties
JChem
Acid pKa
3.8014474
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.51727325
LogD (pH = 7.4)
-1.0436465
Log P
2.2180707
Molar Refractivity
43.1811
Polarizability
16.350595
Polar Surface Area
37.3
Rotatable Bonds
2
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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