Molecule

ID:67129

General Information
Structure
Molecular Formula
C₁₁H₁₀BrNO₂
Molecular Mass
268.1066
Exact Mass
266.98949057
Charge
0
InChI
InChI=1S/C11H10BrNO2/c1-2-15-11(14)9-6-7-4-3-5-8(12)10(7)13-9/h3-6,13H,2H2,1H3
InChIKey
FKIRSCKRJJUCNI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2c([nH]1)c(Br)ccc2
Isomeric Smiles
[nH]1c(cc2cccc(c12)Br)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.352241
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.121041
LogD (pH = 7.4)
3.1206214
Log P
3.1210465
Molar Refractivity
61.4187
Polarizability
24.548231
Polar Surface Area
42.09
Rotatable Bonds
3
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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