Molecule

ID:12263

General Information
Structure
Molecular Formula
C₈H₈BrNO₄S
Molecular Mass
294.12242
Exact Mass
292.93574074
Charge
0
InChI
InChI=1S/C8H8BrNO4S/c1-15(13,14)7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,5H2,1H3
InChIKey
ZXOQKCSPENGHOG-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
Isomeric Smiles
c1(c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])CBr
Calculated Properties
JChem
Acid pKa
19.663597
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5262759
LogD (pH = 7.4)
1.5262759
Log P
1.5262759
Molar Refractivity
60.2367
Polarizability
23.025492
Polar Surface Area
79.96
Rotatable Bonds
3
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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