Molecule

ID:89386

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₃S
Molecular Mass
215.22966
Exact Mass
215.03646216
Charge
0
InChI
InChI=1S/C7H9N3O3S/c1-14-7-8-6(13)4(9-10-7)2-3-5(11)12/h2-3H2,1H3,(H,11,12)(H,8,10,13)
InChIKey
AQAJJQNRKTWBDF-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(=O)c(n[nH]1)CCC(=O)O
Isomeric Smiles
n1c(CCC(=O)O)c(=O)nc([nH]1)SC
Calculated Properties
JChem
Acid pKa
3.8868186
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.2958629
LogD (pH = 7.4)
-3.5199964
Log P
0.35021502
Molar Refractivity
61.1195
Polarizability
19.33066
Polar Surface Area
91.12
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