Molecule

ID:64250

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO₂S
Molecular Mass
236.08634
Exact Mass
234.93026144
Charge
0
InChI
InChI=1S/C6H6BrNO2S/c1-2-10-5(9)4-3-8-6(7)11-4/h3H,2H2,1H3
InChIKey
KTYIFXLNIMPSKI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(s1)Br
Isomeric Smiles
c1(sc(nc1)Br)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.18883
LogD (pH = 7.4)
2.1888301
Log P
2.1888301
Molar Refractivity
45.4492
Polarizability
17.620628
Polar Surface Area
39.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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