Molecule

ID:53726

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClO₃
Molecular Mass
242.6987
Exact Mass
242.07097202
Charge
0
InChI
InChI=1S/C12H15ClO3/c1-9(14)10-4-5-11(12(8-10)15-2)16-7-3-6-13/h4-5,8H,3,6-7H2,1-2H3
InChIKey
RBBVSSYQKVBALO-UHFFFAOYSA-N
Canonic Smiles
ClCCCOc1ccc(cc1OC)C(=O)C
Isomeric Smiles
c1(cc(c(cc1)OCCCCl)OC)C(=O)C
Calculated Properties
JChem
Acid pKa
16.142185
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9400004
LogD (pH = 7.4)
1.9400004
Log P
1.9400004
Molar Refractivity
63.5959
Polarizability
24.627188
Polar Surface Area
35.53
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation