Molecule

ID:73367

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₂S
Molecular Mass
235.26236
Exact Mass
235.04154754
Charge
0
InChI
InChI=1S/C10H9N3O2S/c16-10-12-11-6-13(10)7-1-2-8-9(5-7)15-4-3-14-8/h1-2,5-6H,3-4H2,(H,12,16)
InChIKey
XOGSWMRNIXQQGI-UHFFFAOYSA-N
Canonic Smiles
Sc1nncn1c1ccc2c(c1)OCCO2
Isomeric Smiles
n1c(n(c2ccc3c(c2)OCCO3)cn1)S
Calculated Properties
JChem
Acid pKa
7.3915997
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.24854274
LogD (pH = 7.4)
-0.03899213
Log P
0.254
Molar Refractivity
72.6631
Polarizability
23.922445
Polar Surface Area
49.17
Rotatable Bonds
1
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