Molecule

ID:87775

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BBrNO₃
Molecular Mass
319.94634
Exact Mass
319.00153562
Charge
0
InChI
InChI=1S/C13H11BBrNO3/c15-11-3-1-2-4-12(11)16-13(17)9-5-7-10(8-6-9)14(18)19/h1-8,18-19H,(H,16,17)
InChIKey
COKKVGHDIYNFCQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)B(O)O)Nc1ccccc1Br
Isomeric Smiles
O=C(c1ccc(cc1)B(O)O)Nc1c(cccc1)Br
Calculated Properties
JChem
Acid pKa
8.544203
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.4871101
LogD (pH = 7.4)
3.4575653
Log P
3.4875
Molar Refractivity
73.7598
Polarizability
28.927963
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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