Molecule

ID:37556

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₄S
Molecular Mass
280.09584
Exact Mass
278.92009068
Charge
0
InChI
InChI=1S/C7H6BrNO4S/c1-2-13-7(10)5-3-4(9(11)12)6(8)14-5/h3H,2H2,1H3
InChIKey
QVUTZAIXJIKBLR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(c(c1)[N+](=O)[O-])Br
Isomeric Smiles
c1(cc(c(s1)Br)[N+](=O)[O-])C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.121145
LogD (pH = 7.4)
3.121145
Log P
3.121145
Molar Refractivity
52.825
Polarizability
20.496168
Polar Surface Area
69.44
Rotatable Bonds
4
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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