Molecule

ID:54399

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₂
Molecular Mass
170.59298
Exact Mass
170.01345714
Charge
0
InChI
InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
CDPKJZJVTHSESZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(Cc1ccc(cc1)Cl)O
Calculated Properties
JChem
Acid pKa
3.7656944
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.47970393
LogD (pH = 7.4)
-1.0627629
Log P
2.2150388
Molar Refractivity
42.1704
Polarizability
16.421595
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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