Molecule

ID:39248

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₁BrN₂O₄
Molecular Mass
505.35994
Exact Mass
504.06846916
Charge
0
InChI
InChI=1S/C26H21BrN2O4/c27-22-11-5-10-16-15(13-28-24(16)22)12-23(25(30)31)29-26(32)33-14-21-19-8-3-1-6-17(19)18-7-2-4-9-20(18)21/h1-11,13,21,23,28H,12,14H2,(H,29,32)(H,30,31)
InChIKey
RCVGIVXSKPLQFK-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2Br)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cc(c2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Br
Calculated Properties
JChem
Acid pKa
3.339391
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.4237475
LogD (pH = 7.4)
2.151703
Log P
5.569158
Molar Refractivity
127.9054
Polarizability
51.458534
Polar Surface Area
91.42
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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