Molecule

ID:60530

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClNO₃
Molecular Mass
243.68676
Exact Mass
243.06622099
Charge
0
InChI
InChI=1S/C11H14ClNO3/c1-15-8-3-4-9(10(7-8)16-2)13-11(14)5-6-12/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKey
FDZXCZHTVPOSTB-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)Nc1ccc(cc1OC)OC
Isomeric Smiles
N(c1c(cc(cc1)OC)OC)C(=O)CCCl
Calculated Properties
JChem
H Donor
1
LogD (pH = 5.5)
1.6699702
LogD (pH = 7.4)
1.6699685
Log P
1.6699702
Molar Refractivity
63.3
Polarizability
23.95935
Polar Surface Area
47.56
Rotatable Bonds
5
Lipinski's Rule of Five
true
Acid pKa
12.768936
H Acceptors
3
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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