Molecule

ID:40882

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₂O₄
Molecular Mass
298.7222
Exact Mass
298.07203465
Charge
0
InChI
InChI=1S/C13H15ClN2O4/c1-3-19-12(17)10(13(18)20-4-2)8-16-11-6-5-9(14)7-15-11/h5-8H,3-4H2,1-2H3,(H,15,16)
InChIKey
RTRWZEILYDFBNP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=CNc1ccc(cn1)Cl)C(=O)OCC
Isomeric Smiles
C(=CNc1ncc(Cl)cc1)(C(=O)OCC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.043546
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4134035
LogD (pH = 7.4)
2.4159966
Log P
2.4169803
Molar Refractivity
75.3307
Polarizability
28.570984
Polar Surface Area
77.52
Rotatable Bonds
8
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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