Molecule

ID:7888

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂BNO₄
Molecular Mass
293.08178
Exact Mass
293.08593827
Charge
0
InChI
InChI=1S/C16H12BNO4/c19-16(20)13-9-15(18-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)17(21)22/h1-9,21-22H,(H,19,20)
InChIKey
QSHXLXJUIBYXKH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)B(O)O
Isomeric Smiles
c1ccc2c(c1)c(cc(n2)c1ccc(cc1)B(O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5678558
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.3922927
LogD (pH = 7.4)
-0.14523003
Log P
3.3286
Molar Refractivity
76.5452
Polarizability
33.45747
Polar Surface Area
90.65
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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