Molecule

ID:102216

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrNO₃S
Molecular Mass
294.16548
Exact Mass
292.97212625
Charge
0
InChI
InChI=1S/C9H11NO3S.BrH/c1-14(2)6-7-5-8(10(12)13)3-4-9(7)11;/h3-5H,6H2,1-2H3;1H
InChIKey
VEGVMTIJKACZGO-UHFFFAOYSA-N
Canonic Smiles
C[S+](Cc1cc(ccc1O)[N+](=O)[O-])C.[Br-]
Isomeric Smiles
[Br-].C[S+](C)Cc1c(O)ccc(c1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.567135
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1444772
LogD (pH = 7.4)
0.31028008
Log P
1.1798834
Molar Refractivity
56.3705
Polarizability
21.752165
Polar Surface Area
66.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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