Molecule

ID:59096

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂BNO₄
Molecular Mass
279.13978
Exact Mass
279.16418859
Charge
0
InChI
InChI=1S/C14H22BNO4/c1-9(2)16(10(3)4)14(17)13-11(15(18)19)7-6-8-12(13)20-5/h6-10,18-19H,1-5H3
InChIKey
GQBLFRRWTANPPG-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1C(=O)N(C(C)C)C(C)C)B(O)O
Isomeric Smiles
C(=O)(c1c(B(O)O)cccc1OC)N(C(C)C)C(C)C
Calculated Properties
JChem
Acid pKa
8.248712
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0416303
LogD (pH = 7.4)
1.9851375
Log P
2.0424
Molar Refractivity
74.2733
Polarizability
29.942707
Polar Surface Area
70.0
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
暂无数据
点击上传数据
References
Bioactivity
Navigation