Molecule

ID:28660

General Information
Structure
Molecular Formula
C₈H₁₃NO₂S₂
Molecular Mass
219.32432
Exact Mass
219.03877066
Charge
0
InChI
InChI=1S/C8H13NO2S2/c1-3-11-8(10)7(9-6-12)4-5-13-2/h7H,3-5H2,1-2H3
InChIKey
PZIMADCJEIBHGU-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)OCC)N=C=S
Isomeric Smiles
C(=NC(C(=O)OCC)CCSC)=S
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.270528
LogD (pH = 7.4)
2.270528
Log P
2.270528
Molar Refractivity
58.514
Polarizability
23.17279
Polar Surface Area
38.66
Rotatable Bonds
7
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