Molecule

ID:68313

General Information
Structure
Molecular Formula
C₈H₈Br₂N₄O₆S
Molecular Mass
448.04532
Exact Mass
445.853129
Charge
0
InChI
InChI=1S/2C4H3BrN2O.H2O4S/c2*5-3-1-6-2-7-4(3)8;1-5(2,3)4/h2*1-2H,(H,6,7,8);(H2,1,2,3,4)
InChIKey
RPCRMCXPPVJQKT-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.Brc1c[nH]cnc1=O.Brc1c[nH]cnc1=O
Isomeric Smiles
c1nc(=O)c(c[nH]1)Br.c1nc(=O)c(c[nH]1)Br.S(=O)(=O)(O)O
Calculated Properties
JChem
Polarizability
12.104855
Polar Surface Area
41.46
Rotatable Bonds
0
Lipinski's Rule of Five
true
Acid pKa
7.4078336
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.07815616
LogD (pH = 7.4)
-0.33430582
Log P
-0.07329238
Molar Refractivity
32.2685
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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