Molecule

ID:58050

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClNO₃
Molecular Mass
243.68676
Exact Mass
243.06622099
Charge
0
InChI
InChI=1S/C11H14ClNO3/c1-15-9-4-2-3-5-10(9)16-7-6-13-11(14)8-12/h2-5H,6-8H2,1H3,(H,13,14)
InChIKey
KNVHMXSCCDHSLU-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NCCOc1ccccc1OC
Isomeric Smiles
C(=O)(NCCOc1c(OC)cccc1)CCl
Calculated Properties
JChem
Acid pKa
12.794722
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2171099
LogD (pH = 7.4)
1.2171084
Log P
1.2171099
Molar Refractivity
61.1312
Polarizability
23.97493
Polar Surface Area
47.56
Rotatable Bonds
6
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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