Molecule

ID:117581

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrN₂S
Molecular Mass
243.12358
Exact Mass
241.95133123
Charge
0
InChI
InChI=1S/C8H7BrN2S/c1-10-8-11-6-3-2-5(9)4-7(6)12-8/h2-4H,1H3,(H,10,11)
InChIKey
RVCBMFKGDVUUDF-UHFFFAOYSA-N
Canonic Smiles
CNc1nc2c(s1)cc(cc2)Br
Isomeric Smiles
c1(nc2c(s1)cc(cc2)Br)NC
Calculated Properties
JChem
Acid pKa
16.370365
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0365045
LogD (pH = 7.4)
3.0392177
Log P
3.0392525
Molar Refractivity
54.4186
Polarizability
21.360939
Polar Surface Area
24.92
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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