Molecule

ID:84751

General Information
Structure
Molecular Formula
C₁₁H₁₅ClO₂
Molecular Mass
214.6886
Exact Mass
214.0760574
Charge
0
InChI
InChI=1S/C11H15ClO2/c12-10-4-6-11(7-5-10)14-9-3-1-2-8-13/h4-7,13H,1-3,8-9H2
InChIKey
RPTVYVVKNVSHMI-UHFFFAOYSA-N
Canonic Smiles
OCCCCCOc1ccc(cc1)Cl
Isomeric Smiles
Clc1ccc(cc1)OCCCCCO
Calculated Properties
JChem
Acid pKa
16.843893
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7514083
LogD (pH = 7.4)
2.7514083
Log P
2.7514083
Molar Refractivity
57.7293
Polarizability
22.693014
Polar Surface Area
29.46
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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