Molecule

ID:56904

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇ClO₃
Molecular Mass
304.76808
Exact Mass
304.08662208
Charge
0
InChI
InChI=1S/C17H17ClO3/c1-3-20-16-10-14(17(18)19)8-9-15(16)21-11-13-6-4-12(2)5-7-13/h4-10H,3,11H2,1-2H3
InChIKey
HFKNTRNWYMKVPS-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1OCc1ccc(cc1)C)C(=O)Cl
Isomeric Smiles
c1cc(cc(c1OCc1ccc(cc1)C)OCC)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.443518
LogD (pH = 7.4)
4.443518
Log P
4.443518
Molar Refractivity
84.5015
Polarizability
32.303406
Polar Surface Area
35.53
Rotatable Bonds
6
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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