Molecule

ID:52410

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃S
Molecular Mass
195.28462
Exact Mass
195.08301843
Charge
0
InChI
InChI=1S/C9H13N3S/c1-6-4-3-5-7(2)8(6)11-9(13)12-10/h3-5H,10H2,1-2H3,(H2,11,12,13)
InChIKey
YEOAXWBYZFHOIZ-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1c(C)cccc1C
Isomeric Smiles
NNC(=S)Nc1c(cccc1C)C
Calculated Properties
JChem
Acid pKa
9.512551
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.4912808
LogD (pH = 7.4)
2.4943953
Log P
2.4976473
Molar Refractivity
62.1551
Polarizability
22.851173
Polar Surface Area
50.08
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