Molecule

ID:37389

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₂S₂
Molecular Mass
265.35124
Exact Mass
265.0231206
Charge
0
InChI
InChI=1S/C12H11NO2S2/c1-2-15-9-5-3-4-8(6-9)7-10-11(14)13-12(16)17-10/h3-7H,2H2,1H3,(H,13,14,16)/b10-7+
InChIKey
ILTPDFXVEVRXRT-JXMROGBWSA-N
Canonic Smiles
CCOc1cccc(c1)/C=C\1/SC(=NC1=O)S
Isomeric Smiles
C\1(=C/c2cc(ccc2)OCC)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.842703
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7814379
LogD (pH = 7.4)
1.9167686
Log P
2.930111
Molar Refractivity
73.8815
Polarizability
28.14633
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