Molecule

ID:82546

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO₃S
Molecular Mass
250.06986
Exact Mass
248.90952599
Charge
0
InChI
InChI=1S/C6H4BrNO3S/c1-3(9)5-2-4(8(10)11)6(7)12-5/h2H,1H3
InChIKey
MSWCULJVEJDHGN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(sc1Br)C(=O)C
Isomeric Smiles
[N+](=O)(c1c(sc(c1)C(=O)C)Br)[O-]
Calculated Properties
JChem
Acid pKa
14.442892
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3185074
LogD (pH = 7.4)
2.3185074
Log P
2.3185074
Molar Refractivity
47.4581
Polarizability
17.92291
Polar Surface Area
62.89
Rotatable Bonds
2
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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