Molecule

ID:39638

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄BrNO₄S
Molecular Mass
384.24496
Exact Mass
382.98269093
Charge
0
InChI
InChI=1S/C15H14BrNO4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,18,19)
InChIKey
YYNNRJWNBXEQTP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NS(=O)(=O)c1ccc(cc1)Br)Cc1ccccc1
Isomeric Smiles
S(=O)(=O)(NC(C(=O)O)Cc1ccccc1)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
2.7023747
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5503055
LogD (pH = 7.4)
-0.22850479
Log P
3.274779
Molar Refractivity
85.9329
Polarizability
34.112038
Polar Surface Area
83.47
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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