Molecule

ID:92113

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₂OS
Molecular Mass
235.10158
Exact Mass
233.94624585
Charge
0
InChI
InChI=1S/C6H7BrN2OS/c1-10-5-4(7)3-8-6(9-5)11-2/h3H,1-2H3
InChIKey
OZARIZHUDBYVNT-UHFFFAOYSA-N
Canonic Smiles
COc1nc(SC)ncc1Br
Isomeric Smiles
n1c(nc(c(c1)Br)OC)SC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.561879
LogD (pH = 7.4)
2.5622725
Log P
2.5622776
Molar Refractivity
49.8267
Polarizability
18.935211
Polar Surface Area
35.01
Rotatable Bonds
2
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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