Molecule

ID:89908

General Information
Structure
Molecular Formula
C₁₄H₁₈BNO₄
Molecular Mass
275.10802
Exact Mass
275.13288846
Charge
0
InChI
InChI=1S/C14H18BNO4/c1-9-5-6-10-8-12(15(18)19)16(11(10)7-9)13(17)20-14(2,3)4/h5-8,18-19H,1-4H3
InChIKey
KLHBTAWDTXMJLT-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)n(C(=O)OC(C)(C)C)c(c2)B(O)O
Isomeric Smiles
n1(c2c(ccc(c2)C)cc1B(O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.213817
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.134866
LogD (pH = 7.4)
3.0739818
Log P
3.1357
Molar Refractivity
70.684
Polarizability
30.459917
Polar Surface Area
71.69
Rotatable Bonds
3
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