Molecule

ID:37878

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇ClO₄
Molecular Mass
320.76748
Exact Mass
320.0815367
Charge
0
InChI
InChI=1S/C17H17ClO4/c1-21-11-22-13-6-4-5-12(9-13)15(10-17(19)20)14-7-2-3-8-16(14)18/h2-9,15H,10-11H2,1H3,(H,19,20)
InChIKey
MAJRHDUTXUVEOK-UHFFFAOYSA-N
Canonic Smiles
COCOc1cccc(c1)C(c1ccccc1Cl)CC(=O)O
Isomeric Smiles
c1cccc(c1Cl)C(c1cccc(c1)OCOC)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.017804
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.493489
LogD (pH = 7.4)
0.8371159
Log P
3.9858847
Molar Refractivity
83.7312
Polarizability
32.890133
Polar Surface Area
55.76
Rotatable Bonds
7
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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