Molecule

ID:70314

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO₄
Molecular Mass
260.04154
Exact Mass
258.94801968
Charge
0
InChI
InChI=1S/C8H6BrNO4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,1H3
InChIKey
VSEYYEKRZNRECT-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(ccc1Br)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1c(ccc(c1)[N+](=O)[O-])Br)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6854596
LogD (pH = 7.4)
2.6854596
Log P
2.6854596
Molar Refractivity
52.0266
Polarizability
19.738573
Polar Surface Area
69.44
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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