Molecule

ID:42111

General Information
Structure
MolImage
Molecular Formula
C₇H₇Br₂N₃OS
Molecular Mass
341.02298
Exact Mass
338.86765686
Charge
0
InChI
InChI=1S/C7H6BrN3OS.BrH/c1-4-6(5(12)2-8)13-7-9-3-10-11(4)7;/h3H,2H2,1H3;1H
InChIKey
LVULQULHTJTIQR-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1sc2n(c1C)ncn2.Br
Isomeric Smiles
n1cnc2sc(c(n12)C)C(=O)CBr.Br
Calculated Properties
JChem
Acid pKa
13.887887
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3162924
LogD (pH = 7.4)
1.3162998
Log P
1.3163
Molar Refractivity
75.401
Polarizability
19.656216
Polar Surface Area
47.26
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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