Molecule

ID:30040

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClNO₂
Molecular Mass
227.68736
Exact Mass
227.07130637
Charge
0
InChI
InChI=1S/C11H14ClNO2/c1-9(14)13-10-3-5-11(6-4-10)15-8-2-7-12/h3-6H,2,7-8H2,1H3,(H,13,14)
InChIKey
XIULNVXCBVMTDH-UHFFFAOYSA-N
Canonic Smiles
ClCCCOc1ccc(cc1)NC(=O)C
Isomeric Smiles
C(=O)(Nc1ccc(cc1)OCCCCl)C
Calculated Properties
JChem
Acid pKa
14.977907
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7777345
LogD (pH = 7.4)
1.7777345
Log P
1.7777345
Molar Refractivity
61.5929
Polarizability
23.245022
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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