Molecule

ID:114147

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrNO₃
Molecular Mass
268.06354
Exact Mass
266.95310506
Charge
0
InChI
InChI=1S/C10H6BrNO3/c11-7-4-2-1-3-6(7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14)
InChIKey
STNYQQXPSDJBQB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1c1onc(c1)C(=O)O
Isomeric Smiles
c1(cc(on1)c1c(Br)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9051518
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1164732
LogD (pH = 7.4)
-0.49371862
Log P
2.7172036
Molar Refractivity
57.0207
Polarizability
22.484426
Polar Surface Area
63.33
Rotatable Bonds
2
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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