Molecule

ID:83653

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃BrCl₂NaO₇PS
Molecular Mass
446.012451
Exact Mass
443.85777203
Charge
0
InChI
InChI=1S/C7H6BrCl2O3PS.Na.4H2O/c1-12-14(11,15)13-7-3-5(9)4(8)2-6(7)10;;;;;/h2-3H,1H3,(H,11,15);;4*1H2/q;+1;;;;/p-1
InChIKey
NZVZEFOIYDWPNE-UHFFFAOYSA-M
Canonic Smiles
COP(=S)(Oc1cc(Cl)c(cc1Cl)Br)[O-].O.O.O.O.[Na+]
Isomeric Smiles
P(=S)(Oc1cc(c(cc1Cl)Br)Cl)([O-])OC.[Na+].O.O.O.O
Calculated Properties
JChem
Acid pKa
1.1052934
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.8882152
LogD (pH = 7.4)
1.8841411
Log P
4.2604876
Molar Refractivity
67.4957
Polarizability
27.414349
Polar Surface Area
41.52
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
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
Bioactivity
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