Molecule

ID:32818

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀BNO₂
Molecular Mass
317.1893
Exact Mass
317.15870929
Charge
0
InChI
InChI=1S/C20H20BNO2/c23-21(24)19-11-13-20(14-12-19)22(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14,23-24H,15-16H2
InChIKey
KLGQJKOCSXZOBV-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)N(Cc1ccccc1)Cc1ccccc1)O
Isomeric Smiles
c1(ccc(cc1)N(Cc1ccccc1)Cc1ccccc1)B(O)O
Calculated Properties
JChem
Acid pKa
9.078792
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.457262
LogD (pH = 7.4)
5.4484434
Log P
5.4574
Molar Refractivity
94.2573
Polarizability
37.59447
Polar Surface Area
43.7
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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