Molecule

ID:12683

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂S
Molecular Mass
200.25808
Exact Mass
200.06194863
Charge
0
InChI
InChI=1S/C8H12N2O2S/c1-7-2-3-9-10(7)4-5-13-6-8(11)12/h2-3H,4-6H2,1H3,(H,11,12)
InChIKey
RYTBKHKAUWOJPK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSCCn1nccc1C
Isomeric Smiles
c1cc(n(n1)CCSCC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.050667
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9280922
LogD (pH = 7.4)
-2.5857193
Log P
0.40217733
Molar Refractivity
63.4692
Polarizability
19.81022
Polar Surface Area
55.12
Rotatable Bonds
5
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