Molecule

ID:27644

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂S₂
Molecular Mass
227.30326
Exact Mass
227.00747053
Charge
0
InChI
InChI=1S/C9H9NO2S2/c1-5-6(2)14-8(10-4-13)7(5)9(11)12-3/h1-3H3
InChIKey
YYQIQCGIUXTUIR-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1sc(c(c1C(=O)OC)C)C
Isomeric Smiles
c1(c(c(c(s1)C)C)C(=O)OC)N=C=S
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.104268
LogD (pH = 7.4)
4.104268
Log P
4.104268
Molar Refractivity
61.5094
Polarizability
22.678791
Polar Surface Area
38.66
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