Molecule

ID:16039

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO₄
Molecular Mass
260.04154
Exact Mass
258.94801968
Charge
0
InChI
InChI=1S/C8H6BrNO4/c9-5-3-7-8(14-2-1-13-7)4-6(5)10(11)12/h3-4H,1-2H2
InChIKey
PBFAMONJVJBDQV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc2OCCOc2cc1Br
Isomeric Smiles
O1CCOc2c1cc(c(c2)Br)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.195115
LogD (pH = 7.4)
2.195115
Log P
2.195115
Molar Refractivity
51.9629
Polarizability
19.646458
Polar Surface Area
64.28
Rotatable Bonds
1
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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