Molecule

ID:89031

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂O₃S
Molecular Mass
253.0738
Exact Mass
251.92042503
Charge
0
InChI
InChI=1S/C5H5BrN2O3S/c6-4-1-3(12(9,10)11)2-8-5(4)7/h1-2H,(H2,7,8)(H,9,10,11)
InChIKey
AQPIHLQSXPSMHZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(cc1Br)S(=O)(=O)O
Isomeric Smiles
n1cc(cc(c1N)Br)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-4.6811624
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.91138
LogD (pH = 7.4)
-1.9057083
Log P
-2.1959093
Molar Refractivity
47.1603
Polarizability
18.391703
Polar Surface Area
93.28
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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