Molecule

ID:64251

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂BrNO₃
Molecular Mass
298.13258
Exact Mass
297.00005525
Charge
0
InChI
InChI=1S/C12H12BrNO3/c1-3-17-12(15)9-6-7-8(14-9)4-5-10(16-2)11(7)13/h4-6,14H,3H2,1-2H3
InChIKey
NBTXRPQZVZUOGD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2c([nH]1)ccc(c2Br)OC
Isomeric Smiles
c12cc([nH]c1ccc(c2Br)OC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.31127
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9633746
LogD (pH = 7.4)
2.9633284
Log P
2.9633753
Molar Refractivity
67.8819
Polarizability
27.10483
Polar Surface Area
51.32
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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