Molecule
ID:90150
General Information
Molecular Formula
C₉H₁₂BNO₄
Molecular Mass
209.00688
Exact Mass
209.08593827
Charge
0
InChI
InChI=1S/C9H12BNO4/c12-5-4-11-9(13)7-2-1-3-8(6-7)10(14)15/h1-3,6,12,14-15H,4-5H2,(H,11,13)
InChIKey
HVVLWQCKVRJBBU-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)C(=O)NCCO)(O)O
Calculated Properties
JChem
Acid pKa
8.609065
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-0.20603603
LogD (pH = 7.4)
-0.23160197
Log P
-0.2057
Molar Refractivity
50.8709
Polarizability
20.711515
Polar Surface Area
89.79
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...