Molecule

ID:87742

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅BN₂O₄
Molecular Mass
332.2024
Exact Mass
332.19073769
Charge
0
InChI
InChI=1S/C17H25BN2O4/c1-16(2)17(3,4)24-18(23-16)13-5-7-14(8-6-13)19-15(21)20-9-11-22-12-10-20/h5-8H,9-12H2,1-4H3,(H,19,21)
InChIKey
NPVFWSDIINWNDP-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCOCC1)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
O1B(c2ccc(cc2)NC(=O)N2CCOCC2)OC(C1(C)C)(C)C
Calculated Properties
JChem
Acid pKa
12.580878
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1051
LogD (pH = 7.4)
3.1050973
Log P
3.1051
Molar Refractivity
88.1207
Polarizability
35.51172
Polar Surface Area
60.03
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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