Molecule

ID:101645

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇BN₂O₃
Molecular Mass
330.22958
Exact Mass
330.21147313
Charge
0
InChI
InChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)15-8-6-7-14(13-15)16(22)21-11-9-20(5)10-12-21/h6-8,13H,9-12H2,1-5H3
InChIKey
ZYDMNNQZEUSDGG-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)C(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)c1cc(C(=O)N2CCN(CC2)C)ccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5373911
LogD (pH = 7.4)
2.7509053
Log P
2.8458
Molar Refractivity
90.635
Polarizability
36.8344
Polar Surface Area
42.01
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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