Molecule

ID:76830

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₄S₂
Molecular Mass
340.214
Exact Mass
338.92346181
Charge
0
InChI
InChI=1S/C9H10BrNO4S2/c10-7-3-4-8(16-7)17(14,15)11-5-1-2-6(11)9(12)13/h3-4,6H,1-2,5H2,(H,12,13)
InChIKey
BPZROJBFWUPMAB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1S(=O)(=O)c1ccc(s1)Br
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)O)CCC1)c1ccc(s1)Br
Calculated Properties
JChem
Acid pKa
2.5376449
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8551481
LogD (pH = 7.4)
-1.5061972
Log P
2.0035522
Molar Refractivity
64.4286
Polarizability
26.55345
Polar Surface Area
74.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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