Molecule

ID:91634

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BBrNO₃
Molecular Mass
319.94634
Exact Mass
319.00153562
Charge
0
InChI
InChI=1S/C13H11BBrNO3/c15-11-6-1-2-7-12(11)16-13(17)9-4-3-5-10(8-9)14(18)19/h1-8,18-19H,(H,16,17)
InChIKey
NNXAOPXQCCLTAC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)B(O)O)Nc1ccccc1Br
Isomeric Smiles
B(c1cc(ccc1)C(=O)Nc1ccccc1Br)(O)O
Calculated Properties
JChem
Acid pKa
8.599119
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.4871564
LogD (pH = 7.4)
3.461016
Log P
3.4875
Molar Refractivity
73.7598
Polarizability
28.927141
Polar Surface Area
69.56
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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