Molecule

ID:117809

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO₄
Molecular Mass
273.71274
Exact Mass
273.07678568
Charge
0
InChI
InChI=1S/C12H16ClNO4/c1-16-9-4-8(7-14-11(15)6-13)5-10(17-2)12(9)18-3/h4-5H,6-7H2,1-3H3,(H,14,15)
InChIKey
YZWMCMKHKYSDGS-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NCc1cc(OC)c(c(c1)OC)OC
Isomeric Smiles
c1(c(cc(cc1OC)CNC(=O)CCl)OC)OC
Calculated Properties
JChem
Acid pKa
12.553431
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.98219085
LogD (pH = 7.4)
0.98218817
Log P
0.98219085
Molar Refractivity
68.118
Polarizability
26.521978
Polar Surface Area
56.79
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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