Molecule
ID:78500
General Information
Molecular Formula
C₈Br₄Na₂O₄
Molecular Mass
525.67874
Exact Mass
521.63254504
Charge
0
InChI
InChI=1S/C8H2Br4O4.2Na/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;;/h(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKey
UTNQAECQSKUEGD-UHFFFAOYSA-L
Canonic Smiles
[O-]C(=O)c1c(C(=O)[O-])c(Br)c(c(c1Br)Br)Br.[Na+].[Na+]
Isomeric Smiles
O=C(c1c(c(c(c(c1Br)Br)Br)Br)C(=O)[O-])[O-].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.7690127
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.12203005
LogD (pH = 7.4)
-2.0807855
Log P
4.363422
Molar Refractivity
92.7358
Polarizability
27.619009
Polar Surface Area
80.26
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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