Molecule

ID:85595

General Information
Structure
Molecular Formula
C₈H₈Cl₂O
Molecular Mass
191.05452
Exact Mass
189.99522024
Charge
0
InChI
InChI=1S/C8H8Cl2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,1-2H3
InChIKey
IYOLBFFHPZOQGW-UHFFFAOYSA-N
Canonic Smiles
Clc1c(C)cc(c(c1C)Cl)O
Isomeric Smiles
Clc1c(cc(c(c1C)Cl)C)O
Calculated Properties
JChem
Acid pKa
7.669449
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.9017026
LogD (pH = 7.4)
3.7193336
Log P
3.9046125
Molar Refractivity
47.7309
Polarizability
18.248562
Polar Surface Area
20.23
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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