Molecule

ID:42359

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClNO₃
Molecular Mass
269.72404
Exact Mass
269.08187106
Charge
0
InChI
InChI=1S/C13H16ClNO3/c1-13(2,8-14)12(17)15-10-7-5-4-6-9(10)11(16)18-3/h4-7H,8H2,1-3H3,(H,15,17)
InChIKey
BYJFXGAAEPXDSE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccccc1NC(=O)C(CCl)(C)C
Isomeric Smiles
C(=O)(Nc1c(C(=O)OC)cccc1)C(CCl)(C)C
Calculated Properties
JChem
Acid pKa
12.1950445
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.73779
LogD (pH = 7.4)
3.7377837
Log P
3.7377903
Molar Refractivity
71.4744
Polarizability
27.013847
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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