Molecule
ID:39234
General Information
Molecular Formula
C₂₆H₂₁BrN₂O₄
Molecular Mass
505.35994
Exact Mass
504.06846916
Charge
0
InChI
InChI=1S/C26H21BrN2O4/c27-16-9-10-23-21(12-16)15(13-28-23)11-24(25(30)31)29-26(32)33-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-10,12-13,22,24,28H,11,14H2,(H,29,32)(H,30,31)
InChIKey
OAIIUHJPRPJYHV-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(Br)cc2)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Br
Calculated Properties
JChem
Acid pKa
3.3255987
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.4106228
LogD (pH = 7.4)
2.1486058
Log P
5.569158
Molar Refractivity
127.9054
Polarizability
51.45046
Polar Surface Area
91.42
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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