Molecule

ID:89940

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₄S
Molecular Mass
280.09584
Exact Mass
278.92009068
Charge
0
InChI
InChI=1S/C7H6BrNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKey
ZRANEAXTVRBKGK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Br)S(=O)(=O)C
Isomeric Smiles
Brc1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
19.64205
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5222912
LogD (pH = 7.4)
1.5222912
Log P
1.5222912
Molar Refractivity
54.0049
Polarizability
21.330946
Polar Surface Area
77.28
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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