Molecule

ID:14333

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂S₂
Molecular Mass
255.35642
Exact Mass
255.03877066
Charge
0
InChI
InChI=1S/C11H13NO2S2/c1-15-8-4-2-7(3-5-8)10-12-9(6-16-10)11(13)14/h2-5,9-10,12H,6H2,1H3,(H,13,14)
InChIKey
NVQHKPNOQDQQTQ-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)C1SCC(N1)C(=O)O
Isomeric Smiles
C1(c2ccc(cc2)SC)NC(CS1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6394267
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.03497394
LogD (pH = 7.4)
-0.5765053
Log P
0.04940721
Molar Refractivity
68.0303
Polarizability
26.953451
Polar Surface Area
49.33
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