Molecule

ID:34400

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂S
Molecular Mass
200.25808
Exact Mass
200.06194863
Charge
0
InChI
InChI=1S/C8H12N2O2S/c1-4-12-7(11)6-5(2)10-8(9-3)13-6/h4H2,1-3H3,(H,9,10)
InChIKey
IBNKTVVCYGHPGD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1C)NC
Isomeric Smiles
c1(c(nc(s1)NC)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
15.310955
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4131099
LogD (pH = 7.4)
1.4131606
Log P
1.4131613
Molar Refractivity
52.083
Polarizability
19.205038
Polar Surface Area
51.22
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