Molecule

ID:41632

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrNO₃
Molecular Mass
296.1167
Exact Mass
294.98440519
Charge
0
InChI
InChI=1S/C12H10BrNO3/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
InChIKey
IVZIOBTVAJBBAS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2c(c1O)cc(cc2)Br
Isomeric Smiles
c1(c(c2c(nc1)ccc(c2)Br)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.346369
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6063588
LogD (pH = 7.4)
3.6058924
Log P
3.6063726
Molar Refractivity
66.3569
Polarizability
26.595343
Polar Surface Area
59.42
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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