Molecule

ID:92153

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BN₃O₂S
Molecular Mass
235.0706
Exact Mass
235.05867798
Charge
0
InChI
InChI=1S/C9H10BN3O2S/c1-11-9-13-12-8(16-9)6-2-4-7(5-3-6)10(14)15/h2-5,14-15H,1H3,(H,11,13)
InChIKey
CPDFAKHYAAIBTF-UHFFFAOYSA-N
Canonic Smiles
CNc1nnc(s1)c1ccc(cc1)B(O)O
Isomeric Smiles
n1c(c2ccc(cc2)B(O)O)sc(n1)NC
Calculated Properties
JChem
Acid pKa
8.58902
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.3311431
LogD (pH = 7.4)
1.3044112
Log P
1.3315
Molar Refractivity
70.7034
Polarizability
23.717358
Polar Surface Area
78.27
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
CAS 957034-49-0|5-(4-Boronophenyl)-2-methylamino-1,3,4-thiadiazole|{4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]phenyl}boronic acid|4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]phenylboronic acid|4-[5-(Met... | Molfinder