Molecule

ID:42445

General Information
Structure
Molecular Formula
C₁₀H₁₂N₂O₃S
Molecular Mass
240.27888
Exact Mass
240.05686325
Charge
0
InChI
InChI=1S/C10H12N2O3S/c1-3-15-10(14)6-4-12-9(16)7(5(6)2)8(11)13/h4H,3H2,1-2H3,(H2,11,13)(H,12,16)
InChIKey
AQNRGUBSLCYHLL-UHFFFAOYSA-N
Canonic Smiles
Cc1c(c[nH]c(=S)c1C(=O)N)C(=O)OCC
Isomeric Smiles
c1(c(c(c(=S)[nH]c1)C(=O)N)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.114298
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.101469316
LogD (pH = 7.4)
0.10074034
Log P
0.10148244
Molar Refractivity
63.7316
Polarizability
24.507921
Polar Surface Area
81.42
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