Molecule

ID:26359

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂S
Molecular Mass
185.24344
Exact Mass
185.0510496
Charge
0
InChI
InChI=1S/C8H11NO2S/c1-3-5-4-6(7(9)12-5)8(10)11-2/h4H,3,9H2,1-2H3
InChIKey
YFGOHKLTZXZUPH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(sc1N)CC
Isomeric Smiles
c1(c(sc(c1)CC)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
18.564796
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.834664
LogD (pH = 7.4)
2.834664
Log P
2.834664
Molar Refractivity
48.6297
Polarizability
18.204569
Polar Surface Area
52.32
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