Molecule

ID:40650

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₃
Molecular Mass
246.05802
Exact Mass
244.96875512
Charge
0
InChI
InChI=1S/C8H8BrNO3/c9-4-5-13-8-3-1-2-7(6-8)10(11)12/h1-3,6H,4-5H2
InChIKey
QBUSKXLDUNPEMZ-UHFFFAOYSA-N
Canonic Smiles
BrCCOc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c1ccc(cc1OCCBr)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6055439
LogD (pH = 7.4)
2.6055439
Log P
2.6055439
Molar Refractivity
52.1727
Polarizability
19.458841
Polar Surface Area
55.05
Rotatable Bonds
4
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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