Molecule

ID:13300

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂S
Molecular Mass
156.24858
Exact Mass
156.07211939
Charge
0
InChI
InChI=1S/C7H12N2S/c1-7(2,3)5-4-10-6(8)9-5/h4H,1-3H3,(H2,8,9)
InChIKey
CUWZBHVYLVGOAB-UHFFFAOYSA-N
Canonic Smiles
CC(c1csc(n1)N)(C)C
Isomeric Smiles
n1c(csc1N)C(C)(C)C
Calculated Properties
JChem
Acid pKa
16.916355
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.350101
LogD (pH = 7.4)
2.4173365
Log P
2.4182692
Molar Refractivity
43.734
Polarizability
16.521273
Polar Surface Area
38.91
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