Molecule

ID:26938

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClNO₅
Molecular Mass
285.68038
Exact Mass
285.04040017
Charge
0
InChI
InChI=1S/C12H12ClNO5/c1-18-11(16)7-3-4-8(12(17)19-2)9(5-7)14-10(15)6-13/h3-5H,6H2,1-2H3,(H,14,15)
InChIKey
MCJXWDAWSRTYBH-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cc(ccc1C(=O)OC)C(=O)OC
Isomeric Smiles
c1(c(NC(=O)CCl)cc(C(=O)OC)cc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.753628
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4052536
LogD (pH = 7.4)
2.4052355
Log P
2.405254
Molar Refractivity
69.7248
Polarizability
26.045109
Polar Surface Area
81.7
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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