Molecule

ID:82977

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrNO₃S₃
Molecular Mass
382.31688
Exact Mass
380.91626825
Charge
0
InChI
InChI=1S/C11H12BrNO3S3/c12-10-3-4-11(18-10)19(14,15)13-5-7-17-8-9-2-1-6-16-9/h1-4,6,13H,5,7-8H2
InChIKey
JHODEIBVIVWJIE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)S(=O)(=O)NCCSCc1ccco1
Isomeric Smiles
S(=O)(=O)(c1ccc(s1)Br)NCCSCc1ccco1
Calculated Properties
JChem
Acid pKa
8.12967
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.000641
LogD (pH = 7.4)
2.9364624
Log P
3.0015426
Molar Refractivity
80.4936
Polarizability
32.38015
Polar Surface Area
59.31
Rotatable Bonds
6
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
No Data Available
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Molecule Details
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References
Bioactivity
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