Molecule

ID:87740

General Information
Structure
Molecular Formula
C₁₅H₂₃BN₂O₃
Molecular Mass
290.16572
Exact Mass
290.18017301
Charge
0
InChI
InChI=1S/C15H23BN2O3/c1-6-17-13(19)18-12-9-7-11(8-10-12)16-20-14(2,3)15(4,5)21-16/h7-10H,6H2,1-5H3,(H2,17,18,19)
InChIKey
BYHDTZHNPIWVOP-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2ccc(cc2)NC(=O)NCC)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
12.74957
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5437
LogD (pH = 7.4)
3.543698
Log P
3.5437
Molar Refractivity
78.8981
Polarizability
31.854511
Polar Surface Area
59.59
Rotatable Bonds
3
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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