Molecule

ID:60529

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClNO₂
Molecular Mass
227.68736
Exact Mass
227.07130637
Charge
0
InChI
InChI=1S/C11H14ClNO2/c1-2-15-10-6-4-3-5-9(10)13-11(14)7-8-12/h3-6H,2,7-8H2,1H3,(H,13,14)
InChIKey
ZWCVRZVPCQCKJD-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)Nc1ccccc1OCC
Isomeric Smiles
N(C(=O)CCCl)c1c(OCC)cccc1
Calculated Properties
JChem
Acid pKa
12.449062
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1844494
LogD (pH = 7.4)
2.1844456
Log P
2.1844494
Molar Refractivity
61.5854
Polarizability
23.247103
Polar Surface Area
38.33
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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