Molecule

ID:75470

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₂BNO₃
Molecular Mass
345.28398
Exact Mass
345.24752429
Charge
0
InChI
InChI=1S/C20H32BNO3/c1-19(2)20(3,4)25-21(24-19)17-9-11-18(12-10-17)23-16-8-15-22-13-6-5-7-14-22/h9-12H,5-8,13-16H2,1-4H3
InChIKey
HAAFQCQAHKMHJF-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccc(cc1)OCCCN1CCCCC1
Isomeric Smiles
O1B(c2ccc(cc2)OCCCN2CCCCC2)OC(C1(C)C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.9384206
LogD (pH = 7.4)
2.5867088
Log P
4.4008
Molar Refractivity
97.2028
Polarizability
40.21612
Polar Surface Area
30.93
Rotatable Bonds
6
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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