Molecule

ID:89977

General Information
Structure
Molecular Formula
C₈H₁₂BNO₄S
Molecular Mass
229.06118
Exact Mass
229.05800927
Charge
0
InChI
InChI=1S/C8H12BNO4S/c1-10(2)15(13,14)8-5-3-4-7(6-8)9(11)12/h3-6,11-12H,1-2H3
InChIKey
SGERXKCDWJPIOS-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1)S(=O)(=O)N(C)C)O
Isomeric Smiles
S(=O)(=O)(c1cccc(c1)B(O)O)N(C)C
Calculated Properties
JChem
Acid pKa
8.509974
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7655781
LogD (pH = 7.4)
0.73370034
Log P
0.766
Molar Refractivity
52.5548
Polarizability
22.537937
Polar Surface Area
77.84
Rotatable Bonds
2
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