Molecule
ID:39445
General Information
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)22(13-23(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)
InChIKey
KGNRGFVZQISFCT-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(c1cccc(c1)Br)CC(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(cccc(c1)C(CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Br
Calculated Properties
JChem
Acid pKa
3.5526125
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3255184
LogD (pH = 7.4)
1.9075629
Log P
5.266558
Molar Refractivity
116.6882
Polarizability
46.274967
Polar Surface Area
75.63
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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