Molecule

ID:118144

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃OS
Molecular Mass
207.25226
Exact Mass
207.04663292
Charge
0
InChI
InChI=1S/C9H9N3OS/c1-14-7-4-2-6(3-5-7)8-11-12-9(10)13-8/h2-5H,1H3,(H2,10,12)
InChIKey
SOGIABAPIYSLGL-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)c1nnc(o1)N
Isomeric Smiles
o1c(nnc1N)c1ccc(SC)cc1
Calculated Properties
JChem
Acid pKa
12.933898
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4629968
LogD (pH = 7.4)
1.4629958
Log P
1.462997
Molar Refractivity
69.0178
Polarizability
21.735355
Polar Surface Area
64.94
Rotatable Bonds
2
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