Molecule

ID:87301

General Information
Structure
MolImage
Molecular Formula
C₅H₂BrNO₃S
Molecular Mass
236.04328
Exact Mass
234.89387593
Charge
0
InChI
InChI=1S/C5H2BrNO3S/c6-4-1-3(2-8)11-5(4)7(9)10/h1-2H
InChIKey
VVTSZQWGTDZBFV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(c(s1)[N+](=O)[O-])Br
Isomeric Smiles
s1c(c(Br)cc1C=O)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4733622
LogD (pH = 7.4)
2.4733622
Log P
2.4733622
Molar Refractivity
43.6393
Polarizability
16.137571
Polar Surface Area
62.89
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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