Molecule

ID:87734

General Information
Structure
Molecular Formula
C₁₇H₂₇BN₂O₃
Molecular Mass
318.21888
Exact Mass
318.21147313
Charge
0
InChI
InChI=1S/C17H27BN2O3/c1-15(2,3)20-14(21)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H2,19,20,21)
InChIKey
BZMCBGPLSXEWGG-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C)(C)C)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2ccc(cc2)NC(=O)NC(C)(C)C)OC(C)(C)C(O1)(C)C
Calculated Properties
JChem
Acid pKa
12.712999
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.035
LogD (pH = 7.4)
4.034998
Log P
4.035
Molar Refractivity
87.9551
Polarizability
35.536705
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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