Molecule

ID:87186

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrNaO₄S
Molecular Mass
329.14277
Exact Mass
327.93808608
Charge
0
InChI
InChI=1S/C10H11BrO4S.Na/c11-9-2-1-8-6-10(12,16(13,14)15)4-3-7(8)5-9;/h1-2,5,12H,3-4,6H2,(H,13,14,15);/q;+1/p-1
InChIKey
UZLJRVOPIWJNLE-UHFFFAOYSA-M
Canonic Smiles
[Na]OS(=O)(=O)C1(O)CCc2c(C1)ccc(c2)Br
Isomeric Smiles
Brc1ccc2c(c1)CCC(C2)(S(=O)(=O)O[Na])O
Calculated Properties
JChem
Acid pKa
10.869235
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1455982
LogD (pH = 7.4)
3.1454527
Log P
3.1456
Molar Refractivity
61.9478
Polarizability
27.112185
Polar Surface Area
63.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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