Molecule

ID:11228

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆ClNO₄
Molecular Mass
333.76624
Exact Mass
333.07678568
Charge
0
InChI
InChI=1S/C17H16ClNO4/c1-23-14-8-4-11(5-9-14)15(10-16(20)21)19-17(22)12-2-6-13(18)7-3-12/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)
InChIKey
CBWWJKKIMHVAMZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(NC(=O)c1ccc(cc1)Cl)CC(=O)O
Isomeric Smiles
C(=O)(NC(CC(=O)O)c1ccc(cc1)OC)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.9588664
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.444154
LogD (pH = 7.4)
-0.18901756
Log P
2.993172
Molar Refractivity
86.3679
Polarizability
33.221615
Polar Surface Area
75.63
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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