Molecule

ID:89990

General Information
Structure
Molecular Formula
C₈H₁₀BrNO₂S
Molecular Mass
264.1395
Exact Mass
262.96156157
Charge
0
InChI
InChI=1S/C8H10BrNO2S/c1-2-10-13(11,12)8-5-3-4-7(9)6-8/h3-6,10H,2H2,1H3
InChIKey
MADIDEQQKAOBFI-UHFFFAOYSA-N
Canonic Smiles
CCNS(=O)(=O)c1cccc(c1)Br
Isomeric Smiles
Brc1cccc(c1)S(=O)(=O)NCC
Calculated Properties
JChem
Acid pKa
9.518613
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9284763
LogD (pH = 7.4)
1.9255974
Log P
1.9285133
Molar Refractivity
55.484
Polarizability
22.186962
Polar Surface Area
46.17
Rotatable Bonds
2
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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