Molecule

ID:38823

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₆ClNO₄
Molecular Mass
393.81974
Exact Mass
393.07678568
Charge
0
InChI
InChI=1S/C22H16ClNO4/c23-18-10-5-11-19(20(18)21(25)26)24-22(27)28-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-11,17H,12H2,(H,24,27)(H,25,26)
InChIKey
VMMSGOVBWSEHAA-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1C(=O)O)Cl)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(c(cccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.196537
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.176653
LogD (pH = 7.4)
1.7573978
Log P
5.2777658
Molar Refractivity
107.618
Polarizability
41.75108
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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