Molecule

ID:107002

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClO₂
Molecular Mass
172.60886
Exact Mass
172.02910721
Charge
0
InChI
InChI=1S/C8H9ClO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2
InChIKey
GEGSSUSEWOHAFE-UHFFFAOYSA-N
Canonic Smiles
OCCOc1ccc(cc1)Cl
Isomeric Smiles
OCCOc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
15.102173
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7295172
LogD (pH = 7.4)
1.7295172
Log P
1.7295172
Molar Refractivity
43.6183
Polarizability
17.18768
Polar Surface Area
29.46
Rotatable Bonds
3
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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