Molecule

ID:27798

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃S
Molecular Mass
169.24734
Exact Mass
169.06736837
Charge
0
InChI
InChI=1S/C7H11N3S/c1-2-10-6(5-3-4-5)8-9-7(10)11/h5H,2-4H2,1H3,(H,9,11)
InChIKey
NVQGFMFSJHMAJB-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1C1CC1
Isomeric Smiles
n1(c(nnc1S)C1CC1)CC
Calculated Properties
JChem
Acid pKa
7.8538456
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1529787
LogD (pH = 7.4)
1.0299348
Log P
1.1551263
Molar Refractivity
48.1973
Polarizability
17.659256
Polar Surface Area
30.71
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