Molecule

ID:118881

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClNO₃
Molecular Mass
241.67088
Exact Mass
241.05057093
Charge
0
InChI
InChI=1S/C11H12ClNO3/c12-4-3-11(14)13-6-8-1-2-9-10(5-8)16-7-15-9/h1-2,5H,3-4,6-7H2,(H,13,14)
InChIKey
VRLGPQPRRWYMMJ-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)NCc1ccc2c(c1)OCO2
Isomeric Smiles
c12c(OCO1)ccc(c2)CNC(=O)CCCl
Calculated Properties
JChem
Acid pKa
13.446329
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3154508
LogD (pH = 7.4)
1.3154505
Log P
1.3154509
Molar Refractivity
59.1947
Polarizability
23.253616
Polar Surface Area
47.56
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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