Molecule

ID:33353

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO₃
Molecular Mass
241.67088
Exact Mass
241.05057093
Charge
0
InChI
InChI=1S/C11H12ClNO3/c1-16-11(15)8-2-4-9(5-3-8)13-10(14)6-7-12/h2-5H,6-7H2,1H3,(H,13,14)
InChIKey
ZGEJOSXYYOIJQQ-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)Nc1ccc(cc1)C(=O)OC
Isomeric Smiles
C(=O)(c1ccc(NC(=O)CCCl)cc1)OC
Calculated Properties
JChem
Acid pKa
13.381192
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9887897
LogD (pH = 7.4)
1.9887893
Log P
1.9887897
Molar Refractivity
62.3989
Polarizability
23.353237
Polar Surface Area
55.4
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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