Molecule

ID:13161

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃OS
Molecular Mass
195.24156
Exact Mass
195.04663292
Charge
0
InChI
InChI=1S/C8H9N3OS/c1-2-11-7(9-10-8(11)13)6-4-3-5-12-6/h3-5H,2H2,1H3,(H,10,13)
InChIKey
BYOPKDTXYORKAR-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1ccco1
Isomeric Smiles
n1(c(nnc1S)c1occc1)CC
Calculated Properties
JChem
Acid pKa
7.568179
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3337171
LogD (pH = 7.4)
1.1231631
Log P
1.3372822
Molar Refractivity
63.8499
Polarizability
20.092247
Polar Surface Area
43.85
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