Molecule

ID:112447

General Information
Structure
Molecular Formula
C₁₃H₁₃ClO₂
Molecular Mass
236.69412
Exact Mass
236.06040734
Charge
0
InChI
InChI=1S/C13H13ClO2/c14-8-11(15)9-16-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,15H,8-9H2
InChIKey
ZVVJOJMCXYDDEW-UHFFFAOYSA-N
Canonic Smiles
ClCC(COc1cccc2c1cccc2)O
Isomeric Smiles
OC(CCl)COc1cccc2c1cccc2
Calculated Properties
JChem
Acid pKa
13.5803175
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8392062
LogD (pH = 7.4)
2.839206
Log P
2.8392062
Molar Refractivity
64.2772
Polarizability
26.470547
Polar Surface Area
29.46
Rotatable Bonds
4
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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