Molecule
ID:27351
General Information
Molecular Formula
C₆H₇BrN₂O₂S
Molecular Mass
251.10098
Exact Mass
249.94116047
Charge
0
InChI
InChI=1S/C6H7BrN2O2S/c7-5-1-3-6(4-2-5)12(10,11)9-8/h1-4,9H,8H2
InChIKey
UXGNIMVLJMBZGY-UHFFFAOYSA-N
Canonic Smiles
NNS(=O)(=O)c1ccc(cc1)Br
Isomeric Smiles
S(=O)(=O)(NN)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
9.464215
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.051836
LogD (pH = 7.4)
1.0771246
Log P
1.0515535
Molar Refractivity
50.3228
Polarizability
20.013111
Polar Surface Area
72.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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