Molecule

ID:72092

General Information
Structure
Molecular Formula
C₁₁H₁₄ClNO₂
Molecular Mass
227.68736
Exact Mass
227.07130637
Charge
0
InChI
InChI=1S/C11H14ClNO2/c1-3-15-10-7-5-4-6-9(10)13-11(14)8(2)12/h4-8H,3H2,1-2H3,(H,13,14)
InChIKey
IZRPVFOGMIDJRN-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1NC(=O)C(Cl)C
Isomeric Smiles
C(=O)(Nc1c(OCC)cccc1)C(Cl)C
Calculated Properties
JChem
Acid pKa
11.906795
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5162008
LogD (pH = 7.4)
2.5161881
Log P
2.516201
Molar Refractivity
61.3799
Polarizability
23.250523
Polar Surface Area
38.33
Rotatable Bonds
4
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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