Molecule

ID:38830

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₆ClNO₄
Molecular Mass
393.81974
Exact Mass
393.07678568
Charge
0
InChI
InChI=1S/C22H16ClNO4/c23-19-10-9-13(21(25)26)11-20(19)24-22(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-11,18H,12H2,(H,24,27)(H,25,26)
InChIKey
USPYMVNYANTVJU-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(ccc1Cl)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(ccc(c1NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9370594
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.7077696
LogD (pH = 7.4)
2.08371
Log P
5.2777658
Molar Refractivity
107.618
Polarizability
41.746582
Polar Surface Area
75.63
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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