Molecule

ID:18539

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂S
Molecular Mass
168.25928
Exact Mass
168.07211939
Charge
0
InChI
InChI=1S/C8H12N2S/c9-8-10-6-4-2-1-3-5-7(6)11-8/h1-5H2,(H2,9,10)
InChIKey
RTUODTFOELDCNI-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)CCCCC2
Isomeric Smiles
n1c(sc2c1CCCCC2)N
Calculated Properties
JChem
Acid pKa
17.792593
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1880083
LogD (pH = 7.4)
2.3872473
Log P
2.3905408
Molar Refractivity
47.0376
Polarizability
17.558815
Polar Surface Area
38.91
Rotatable Bonds
0
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
Molecule Details
References
Bioactivity
Navigation