Molecule

ID:67850

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂OS
Molecular Mass
245.0964
Exact Mass
243.93059579
Charge
0
InChI
InChI=1S/C7H5BrN2OS/c8-4-1-2-6-5(3-4)10(11)7(9)12-6/h1-3H,9H2
InChIKey
KTVNYDWODUJVQK-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)[n+]([O-])c(s2)N
Isomeric Smiles
s1c([n+](c2c1ccc(c2)Br)[O-])N
Calculated Properties
JChem
Acid pKa
19.484726
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0672524
LogD (pH = 7.4)
2.0672526
Log P
2.0672526
Molar Refractivity
62.1672
Polarizability
20.11841
Polar Surface Area
52.96
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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