Molecule

ID:56855

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClO₃
Molecular Mass
228.67212
Exact Mass
228.05532196
Charge
0
InChI
InChI=1S/C11H13ClO3/c1-3-7-15-10-8(11(12)13)5-4-6-9(10)14-2/h4-6H,3,7H2,1-2H3
InChIKey
XKRVQELXTBLABV-UHFFFAOYSA-N
Canonic Smiles
CCCOc1c(OC)cccc1C(=O)Cl
Isomeric Smiles
c1cc(c(c(c1)OC)OCCC)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.728146
LogD (pH = 7.4)
2.728146
Log P
2.728146
Molar Refractivity
59.3717
Polarizability
22.83022
Polar Surface Area
35.53
Rotatable Bonds
5
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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