Molecule

ID:29849

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₂O₂S
Molecular Mass
251.10098
Exact Mass
249.94116047
Charge
0
InChI
InChI=1S/C6H7BrN2O2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H2,9,10,11)
InChIKey
BGILQOXCWMHWOM-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)S(=O)(=O)N)N
Isomeric Smiles
c1(ccc(c(c1)S(=O)(=O)N)N)Br
Calculated Properties
JChem
Acid pKa
9.877319
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5190753
LogD (pH = 7.4)
0.5178235
Log P
0.5191032
Molar Refractivity
50.5391
Polarizability
19.763868
Polar Surface Area
86.18
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation