Molecule

ID:42214

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂S
Molecular Mass
168.25928
Exact Mass
168.07211939
Charge
0
InChI
InChI=1S/C8H12N2S/c1-9-8-10-6-4-2-3-5-7(6)11-8/h2-5H2,1H3,(H,9,10)
InChIKey
KKHSFIGAKBKWFB-UHFFFAOYSA-N
Canonic Smiles
CNc1nc2c(s1)CCCC2
Isomeric Smiles
n1c(sc2c1CCCC2)NC
Calculated Properties
JChem
Acid pKa
17.81146
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2270956
LogD (pH = 7.4)
2.2474108
Log P
2.2476764
Molar Refractivity
47.93
Polarizability
17.558937
Polar Surface Area
24.92
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