Molecule

ID:88768

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BNO₄S
Molecular Mass
241.07188
Exact Mass
241.05800927
Charge
0
InChI
InChI=1S/C9H12BNO4S/c12-10(13)7-1-5-9(6-2-7)16(14,15)11-8-3-4-8/h1-2,5-6,8,11-13H,3-4H2
InChIKey
FUEGEHDCXRTJPN-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)S(=O)(=O)NC1CC1)O
Isomeric Smiles
B(c1ccc(cc1)S(=O)(=O)NC1CC1)(O)O
Calculated Properties
JChem
Acid pKa
8.442488
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.91520876
LogD (pH = 7.4)
0.8782692
Log P
0.9157
Molar Refractivity
54.8693
Polarizability
23.655172
Polar Surface Area
86.63
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