Molecule

ID:115202

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O₂S
Molecular Mass
215.27272
Exact Mass
215.07284767
Charge
0
InChI
InChI=1S/C8H13N3O2S/c1-2-9-7(13)4-11-6(5-12)3-10-8(11)14/h3,12H,2,4-5H2,1H3,(H,9,13)(H,10,14)
InChIKey
OTJSALSSIIGZIN-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)Cn1c(S)ncc1CO
Isomeric Smiles
n1(c(ncc1CO)S)CC(=O)NCC
Calculated Properties
JChem
Acid pKa
7.9066615
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.8225536
LogD (pH = 7.4)
-0.8538443
Log P
-0.7399149
Molar Refractivity
55.6381
Polarizability
21.290535
Polar Surface Area
67.15
Rotatable Bonds
4
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