Molecule

ID:65835

General Information
Structure
Molecular Formula
C₁₅H₂₃BN₂O₃
Molecular Mass
290.16572
Exact Mass
290.18017301
Charge
0
InChI
InChI=1S/C15H23BN2O3/c1-14(2)15(3,4)21-16(20-14)11-6-5-7-12(10-11)18-13(19)8-9-17/h5-7,10H,8-9,17H2,1-4H3,(H,18,19)
InChIKey
FFFJGJJJTJDQPV-UHFFFAOYSA-N
Canonic Smiles
NCCC(=O)Nc1cccc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2cc(ccc2)NC(=O)CCN)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
13.895262
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.7204285
LogD (pH = 7.4)
0.7802762
Log P
2.5041
Molar Refractivity
78.6352
Polarizability
32.24503
Polar Surface Area
73.58
Rotatable Bonds
4
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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