Molecule

ID:75179

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂BNO₅
Molecular Mass
319.16058
Exact Mass
319.15910321
Charge
0
InChI
InChI=1S/C16H22BNO5/c1-15(2)16(3,4)23-17(22-15)11-5-7-12(8-6-11)18-13(19)9-10-14(20)21/h5-8H,9-10H2,1-4H3,(H,18,19)(H,20,21)
InChIKey
GZCXOZHMQNWRGM-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)CCC(=O)O
Isomeric Smiles
N(c1ccc(cc1)B1OC(C)(C)C(O1)(C)C)C(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7033582
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.2199076
LogD (pH = 7.4)
-0.3700094
Log P
3.0178
Molar Refractivity
81.4694
Polarizability
33.100697
Polar Surface Area
84.86
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation