Molecule

ID:58933

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₄S₂
Molecular Mass
277.1647
Exact Mass
275.91390018
Charge
0
InChI
InChI=1S/C6H5BrN4S2/c7-4-2-1-3(13-4)5-9-10-6(12)11(5)8/h1-2H,8H2,(H,10,12)
InChIKey
YAFSDTHJIZWZKO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)c1nnc(n1N)S
Isomeric Smiles
Brc1sc(c2nnc(n2N)S)cc1
Calculated Properties
JChem
Acid pKa
6.9844975
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4293437
LogD (pH = 7.4)
0.9265912
Log P
1.4428492
Molar Refractivity
71.3811
Polarizability
22.412252
Polar Surface Area
56.73
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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