Molecule

ID:50841

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₄OS
Molecular Mass
261.0991
Exact Mass
259.9367438
Charge
0
InChI
InChI=1S/C6H5BrN4OS/c1-13-5-9-4-3(7)2-8-11(4)6(12)10-5/h2H,1H3,(H,9,10,12)
InChIKey
JAUIVPDBUPYGII-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(O)n2c(n1)c(Br)cn2
Isomeric Smiles
n12c(nc(nc1O)SC)c(cn2)Br
Calculated Properties
JChem
Acid pKa
10.623151
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.422888
LogD (pH = 7.4)
2.4226367
Log P
2.4228935
Molar Refractivity
64.7296
Polarizability
20.128788
Polar Surface Area
63.31
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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