Molecule

ID:7376

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₂
Molecular Mass
170.59298
Exact Mass
170.01345714
Charge
0
InChI
InChI=1S/C8H7ClO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey
MRUKIIWRMSYKML-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)C)Cl
Isomeric Smiles
c1c(c(cc(c1)C(=O)O)C)Cl
Calculated Properties
JChem
Acid pKa
4.071815
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3076278
LogD (pH = 7.4)
-0.36814716
Log P
2.7482948
Molar Refractivity
43.1602
Polarizability
16.330606
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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