Molecule

ID:115343

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄BrNO₃S
Molecular Mass
392.26696
Exact Mass
390.98777631
Charge
0
InChI
InChI=1S/C17H14BrNO3S/c1-12-6-8-13(9-7-12)23(21,22)19-11-15(17(20)10-18)14-4-2-3-5-16(14)19/h2-9,11H,10H2,1H3
InChIKey
GORVQBWFYOJMDK-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cn(c2c1cccc2)S(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(n1cc(c2c1cccc2)C(=O)CBr)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
14.951195
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7952898
LogD (pH = 7.4)
3.7952898
Log P
3.7952898
Molar Refractivity
93.3455
Polarizability
37.38292
Polar Surface Area
56.14
Rotatable Bonds
3
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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