Molecule

ID:77651

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNO₂S
Molecular Mass
236.08634
Exact Mass
234.93026144
Charge
0
InChI
InChI=1S/C6H6BrNO2S/c1-3-8-4(5(7)11-3)6(9)10-2/h1-2H3
InChIKey
FINAXYSMTLVVOE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(sc1Br)C
Isomeric Smiles
n1c(C)sc(c1C(=O)OC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8791785
LogD (pH = 7.4)
1.8791792
Log P
1.8791792
Molar Refractivity
44.1431
Polarizability
17.50221
Polar Surface Area
39.19
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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