Molecule

ID:56836

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClO₃
Molecular Mass
256.72528
Exact Mass
256.08662208
Charge
0
InChI
InChI=1S/C13H17ClO3/c1-9(2)6-7-17-11-5-4-10(13(14)15)8-12(11)16-3/h4-5,8-9H,6-7H2,1-3H3
InChIKey
YUSNAIAZQMADBJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OCCC(C)C)C(=O)Cl
Isomeric Smiles
c1cc(cc(c1OCCC(C)C)OC)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.459734
LogD (pH = 7.4)
3.459734
Log P
3.459734
Molar Refractivity
68.5213
Polarizability
26.4932
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
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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