Molecule

ID:87652

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇BN₂O₃
Molecular Mass
308.13948
Exact Mass
308.13322281
Charge
0
InChI
InChI=1S/C17H17BN2O3/c1-20(2)15-9-5-12(6-10-15)16-11-19-17(23-16)13-3-7-14(8-4-13)18(21)22/h3-11,21-22H,1-2H3
InChIKey
VONPEMBRCXBCNJ-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)c1cnc(o1)c1ccc(cc1)B(O)O)C
Isomeric Smiles
o1c(ncc1c1ccc(cc1)N(C)C)c1ccc(cc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.563959
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.4207516
LogD (pH = 7.4)
3.4030173
Log P
3.4318
Molar Refractivity
95.8568
Polarizability
35.59145
Polar Surface Area
69.73
Rotatable Bonds
4
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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