Molecule

ID:39089

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₂BrNO₅
Molecular Mass
496.34988
Exact Mass
495.06813481
Charge
0
InChI
InChI=1S/C25H22BrNO5/c1-31-23-11-10-16(26)12-15(23)13-22(24(28)29)27-25(30)32-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-12,21-22H,13-14H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKey
QIIKXJDEJNMZBK-QFIPXVFZSA-N
Canonic Smiles
COc1ccc(cc1C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)Br
Isomeric Smiles
c1cc(c(cc1Br)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC
Calculated Properties
JChem
Acid pKa
3.101704
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.943673
LogD (pH = 7.4)
1.8515258
Log P
5.3127246
Molar Refractivity
123.2821
Polarizability
48.817017
Polar Surface Area
84.86
Rotatable Bonds
8
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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