Molecule

ID:90037

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄BrNO₂S
Molecular Mass
340.23546
Exact Mass
338.99286169
Charge
0
InChI
InChI=1S/C14H14BrNO2S/c1-11-7-8-13(9-14(11)15)19(17,18)16-10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3
InChIKey
UDIVRJRBNLDWNI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1Br)S(=O)(=O)NCc1ccccc1
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)C)Br)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
9.744903
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.809578
LogD (pH = 7.4)
3.8078651
Log P
3.8095999
Molar Refractivity
80.3892
Polarizability
31.559431
Polar Surface Area
46.17
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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