Molecule

ID:32470

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₇BN₂O₅
Molecular Mass
350.21768
Exact Mass
350.20130237
Charge
0
InChI
InChI=1S/C17H27BN2O5/c1-15(2,3)23-14(21)20-11-9-19-10-12(22-8)13(11)18-24-16(4,5)17(6,7)25-18/h9-10H,1-8H3,(H,20,21)
InChIKey
SMZCWXDCKVKEMX-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1B1OC(C(O1)(C)C)(C)C)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(cncc(c1B1OC(C(O1)(C)C)(C)C)NC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
11.885743
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.1203327
LogD (pH = 7.4)
3.1203854
Log P
3.1204
Molar Refractivity
90.3116
Polarizability
36.74986
Polar Surface Area
78.91
Rotatable Bonds
5
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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