Molecule

ID:87568

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₆BN₃O₃
Molecular Mass
331.21764
Exact Mass
331.20672211
Charge
0
InChI
InChI=1S/C17H26BN3O3/c1-13(22)20-8-10-21(11-9-20)15-7-6-14(12-19-15)18-23-16(2,3)17(4,5)24-18/h6-7,12H,8-11H2,1-5H3
InChIKey
RNFCDPMIZSSWDQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCN(CC1)c1ccc(cn1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O1B(c2cnc(cc2)N2CCN(CC2)C(=O)C)OC(C1(C)C)(C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.4738932
LogD (pH = 7.4)
2.6533346
Log P
2.6562
Molar Refractivity
88.6196
Polarizability
35.776417
Polar Surface Area
54.9
Rotatable Bonds
2
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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