Molecule

ID:71193

General Information
Structure
MolImage
Molecular Formula
C₄H₆BrNO₃S
Molecular Mass
228.06434
Exact Mass
226.92517606
Charge
0
InChI
InChI=1S/C4H6BrNO3S/c1-10(7,8)4-6-2-3(5)9-4/h3H,2H2,1H3
InChIKey
MDZLDYSVKNDRJW-UHFFFAOYSA-N
Canonic Smiles
BrC1CN=C(O1)S(=O)(=O)C
Isomeric Smiles
O1C(=NCC1Br)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
18.314232
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.271929
LogD (pH = 7.4)
0.271929
Log P
0.271929
Molar Refractivity
39.2146
Polarizability
16.15236
Polar Surface Area
55.73
Rotatable Bonds
1
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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