Molecule

ID:89911

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈BNO₅
Molecular Mass
291.10742
Exact Mass
291.12780308
Charge
0
InChI
InChI=1S/C14H18BNO5/c1-14(2,3)21-13(17)16-11-8-10(20-4)6-5-9(11)7-12(16)15(18)19/h5-8,18-19H,1-4H3
InChIKey
ATIJYIUOXDCYTN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)n(C(=O)OC(C)(C)C)c(c2)B(O)O
Isomeric Smiles
n1(c2c(ccc(c2)OC)cc1B(O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.220314
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4149783
LogD (pH = 7.4)
2.354937
Log P
2.4158
Molar Refractivity
72.106
Polarizability
31.215725
Polar Surface Area
80.92
Rotatable Bonds
4
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