Molecule

ID:56838

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClO₃
Molecular Mass
256.72528
Exact Mass
256.08662208
Charge
0
InChI
InChI=1S/C13H17ClO3/c1-3-5-8-17-11-7-6-10(13(14)15)9-12(11)16-4-2/h6-7,9H,3-5,8H2,1-2H3
InChIKey
FMDLRTGKISBTSG-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1OCC)C(=O)Cl
Isomeric Smiles
c1cc(cc(c1OCCCC)OCC)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.529523
LogD (pH = 7.4)
3.529523
Log P
3.529523
Molar Refractivity
68.7213
Polarizability
26.49305
Polar Surface Area
35.53
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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