Molecule

ID:115945

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₃S
Molecular Mass
242.29476
Exact Mass
242.07251332
Charge
0
InChI
InChI=1S/C10H14N2O3S/c1-6-7(4-5-8(13)15-3)9(14)12(2)10(16)11-6/h4-5H2,1-3H3,(H,11,16)
InChIKey
LQIQZBFEWZQDIS-UHFFFAOYSA-N
Canonic Smiles
Cc1c(CCC(=O)OC)c(=O)n(c(=S)[nH]1)C
Isomeric Smiles
n1(c(=O)c(c([nH]c1=S)C)CCC(=O)OC)C
Calculated Properties
JChem
Acid pKa
10.070799
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.57065594
LogD (pH = 7.4)
0.5697522
Log P
0.57066745
Molar Refractivity
64.6696
Polarizability
24.75557
Polar Surface Area
58.64
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