Molecule

ID:104219

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆Br₄N₂O₃
Molecular Mass
545.80364
Exact Mass
541.71119006
Charge
0
InChI
InChI=1S/C12H3Br4NO3.H3N/c13-3-1-5-11(7(15)9(3)18)20-12-6(17-5)2-4(14)10(19)8(12)16;/h1-2,18H;1H3
InChIKey
FSPQQBZXXZWDPJ-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2nc3cc(Br)c(=O)c(c3oc2c(c1[O-])Br)Br.[NH4+]
Isomeric Smiles
[NH4+].[O-]c1c(Br)c2c(cc1Br)nc1cc(Br)c(=O)c(Br)c1o2
Calculated Properties
JChem
Acid pKa
3.7211688
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.2133174
LogD (pH = 7.4)
3.0022767
Log P
4.962682
Molar Refractivity
102.9391
Polarizability
33.439198
Polar Surface Area
61.72
Rotatable Bonds
0
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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