Molecule

ID:39443

General Information
Structure
Molecular Formula
C₂₅H₂₂BrNO₄
Molecular Mass
480.35048
Exact Mass
479.07322019
Charge
0
InChI
InChI=1S/C25H22BrNO4/c26-17-11-9-16(10-12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m0/s1
InChIKey
SZPFLELHTJMABC-SFHVURJKSA-N
Canonic Smiles
OC(=O)C[C@H](Cc1ccc(cc1)Br)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Br
Calculated Properties
JChem
Acid pKa
3.6750953
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7323546
LogD (pH = 7.4)
2.2398837
Log P
5.5552197
Molar Refractivity
121.4432
Polarizability
48.112354
Polar Surface Area
75.63
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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