Molecule

ID:114786

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₂S
Molecular Mass
187.21956
Exact Mass
187.04154754
Charge
0
InChI
InChI=1S/C6H9N3O2S/c1-8-12(10,11)5-2-3-6(7)9-4-5/h2-4,8H,1H3,(H2,7,9)
InChIKey
WHHNEWLNYCKFQR-UHFFFAOYSA-N
Canonic Smiles
CNS(=O)(=O)c1ccc(nc1)N
Isomeric Smiles
S(=O)(=O)(c1cnc(cc1)N)NC
Calculated Properties
JChem
Acid pKa
10.270514
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.64985275
LogD (pH = 7.4)
-0.64971465
Log P
-0.6491882
Molar Refractivity
45.9696
Polarizability
17.763464
Polar Surface Area
85.08
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