Molecule

ID:16015

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrNO₄
Molecular Mass
246.01496
Exact Mass
244.93236961
Charge
0
InChI
InChI=1S/C7H4BrNO4/c8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-2H,3H2
InChIKey
WXXFALFBNSJISM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc2OCOc2cc1Br
Isomeric Smiles
c12c(OCO1)cc(c(c2)[N+](=O)[O-])Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.305216
LogD (pH = 7.4)
2.305216
Log P
2.305216
Molar Refractivity
46.7724
Polarizability
17.8644
Polar Surface Area
64.28
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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