Molecule
ID:52950
General Information
Molecular Formula
C₁₇H₂₅BN₂O₅
Molecular Mass
348.2018
Exact Mass
348.18565231
Charge
0
InChI
InChI=1S/C17H25BN2O5/c1-15(2,3)19-14(21)11-8-12(10-13(9-11)20(22)23)18-24-16(4,5)17(6,7)25-18/h8-10H,1-7H3,(H,19,21)
InChIKey
MOGJLCAUYCKDQQ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(cc(c1)B1OC(C(O1)(C)C)(C)C)[N+](=O)[O-])NC(C)(C)C
Isomeric Smiles
c1c(cc(cc1B1OC(C(O1)(C)C)(C)C)C(=O)NC(C)(C)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.641755
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.5853996
LogD (pH = 7.4)
3.5853999
Log P
3.5854
Molar Refractivity
90.8185
Polarizability
36.087543
Polar Surface Area
93.38
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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