Molecule

ID:101565

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃OS
Molecular Mass
183.23086
Exact Mass
183.04663292
Charge
0
InChI
InChI=1S/C7H9N3OS/c8-6(10-11)5-12-7-3-1-2-4-9-7/h1-4,11H,5H2,(H2,8,10)
InChIKey
VYKVUQVTGPRROR-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/CSc1ccccn1)\N
Isomeric Smiles
C(=N\O)(/CSc1ncccc1)\N
Calculated Properties
JChem
Acid pKa
10.258268
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.37081882
LogD (pH = 7.4)
0.40346205
Log P
0.4046013
Molar Refractivity
48.9717
Polarizability
18.742113
Polar Surface Area
71.5
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