Molecule

ID:66515

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₃
Molecular Mass
246.05802
Exact Mass
244.96875512
Charge
0
InChI
InChI=1S/C8H8BrNO3/c1-2-13-8-5-6(10(11)12)3-4-7(8)9/h3-5H,2H2,1H3
InChIKey
ZALXYXWTUXLPBJ-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1Br)[N+](=O)[O-]
Isomeric Smiles
c1(c(cc(cc1)[N+](=O)[O-])OCC)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8811193
LogD (pH = 7.4)
2.8811193
Log P
2.8811193
Molar Refractivity
52.2173
Polarizability
19.552242
Polar Surface Area
55.05
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
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Molecule Details
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References
Bioactivity
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