Molecule

ID:50551

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₇BN₂O₃
Molecular Mass
318.21888
Exact Mass
318.21147313
Charge
0
InChI
InChI=1S/C17H27BN2O3/c1-11-9-12(18-22-16(5,6)17(7,8)23-18)13(19-10-11)20-14(21)15(2,3)4/h9-10H,1-8H3,(H,19,20,21)
InChIKey
PBTBPBSYLWBMPY-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C
Isomeric Smiles
c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C)C
Calculated Properties
JChem
Acid pKa
11.781041
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.9321485
LogD (pH = 7.4)
4.93544
Log P
4.9355
Molar Refractivity
87.4763
Polarizability
35.275215
Polar Surface Area
60.45
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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