Molecule

ID:7682

General Information
Structure
Molecular Formula
C₈H₇ClO₂
Molecular Mass
170.59298
Exact Mass
170.01345714
Charge
0
InChI
InChI=1S/C8H7ClO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
CEFMMQYDPGCYMG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)cccc1Cl
Isomeric Smiles
C(=O)(c1c(cccc1C)Cl)O
Calculated Properties
JChem
Acid pKa
2.9598944
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.24930939
LogD (pH = 7.4)
-0.7308683
Log P
2.7482948
Molar Refractivity
43.1602
Polarizability
16.346401
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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