Molecule

ID:38817

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₆BrNO₄
Molecular Mass
438.27074
Exact Mass
437.02627
Charge
0
InChI
InChI=1S/C22H16BrNO4/c23-13-9-10-20(18(11-13)21(25)26)24-22(27)28-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19H,12H2,(H,24,27)(H,25,26)
InChIKey
DJPIQOAAQHUHOB-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1C(=O)O)Br)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(cc(ccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0574172
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0325005
LogD (pH = 7.4)
1.975106
Log P
5.4424734
Molar Refractivity
110.436
Polarizability
42.571423
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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