Molecule

ID:39045

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₀BrNO₄
Molecular Mass
466.3239
Exact Mass
465.05757013
Charge
0
InChI
InChI=1S/C24H20BrNO4/c25-16-7-5-6-15(12-16)13-22(23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKey
CALGTIKYXVBTAO-QFIPXVFZSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1cccc(c1)Br)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Br
Calculated Properties
JChem
Acid pKa
3.193187
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1867058
LogD (pH = 7.4)
2.023762
Log P
5.470396
Molar Refractivity
116.8189
Polarizability
46.27737
Polar Surface Area
75.63
Rotatable Bonds
7
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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