Molecule

ID:81776

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₃
Molecular Mass
260.0846
Exact Mass
258.98440519
Charge
0
InChI
InChI=1S/C9H10BrNO3/c10-6-1-7-14-9-4-2-8(3-5-9)11(12)13/h2-5H,1,6-7H2
InChIKey
LIBYGKUWXRBMPA-UHFFFAOYSA-N
Canonic Smiles
BrCCCOc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(cc1)OCCCBr)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6655035
LogD (pH = 7.4)
2.6655035
Log P
2.6655035
Molar Refractivity
57.0381
Polarizability
21.25476
Polar Surface Area
55.05
Rotatable Bonds
5
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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