Molecule

ID:7887

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄BNO₄
Molecular Mass
307.10836
Exact Mass
307.10158833
Charge
0
InChI
InChI=1S/C17H14BNO4/c1-10-2-7-15-13(8-10)14(17(20)21)9-16(19-15)11-3-5-12(6-4-11)18(22)23/h2-9,22-23H,1H3,(H,20,21)
InChIKey
PQFAZDQDQNJKIH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c(cc(n2)c1ccc(cc1)B(O)O)C(=O)O
Isomeric Smiles
c1(ccc2c(c1)c(cc(n2)c1ccc(cc1)B(O)O)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.5823843
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.8719982
LogD (pH = 7.4)
0.3274751
Log P
3.7958
Molar Refractivity
81.5864
Polarizability
35.22174
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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