Molecule

ID:136622

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₅BLiNO₃
Molecular Mass
273.1052
Exact Mass
273.20875362
Charge
0
InChI
InChI=1S/C14H25BNO3.Li/c1-11(2)17-15(18-12(3)4,19-13(5)6)14-9-7-8-10-16-14;/h7-13H,1-6H3;/q-1;+1
InChIKey
TWTLFOWAEPOZKO-UHFFFAOYSA-N
Canonic Smiles
CC(O[B-](c1ccccn1)(OC(C)C)OC(C)C)C.[Li+]
Isomeric Smiles
[Li+].[B-](c1ccccn1)(OC(C)C)(OC(C)C)OC(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5325854
LogD (pH = 7.4)
2.1418679
Log P
3.3308
Molar Refractivity
72.2738
Polarizability
30.438889
Polar Surface Area
40.58
Rotatable Bonds
7
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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