Molecule

ID:108711

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₂O₃S
Molecular Mass
220.28924
Exact Mass
220.08816338
Charge
0
InChI
InChI=1S/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)
InChIKey
FSHURBQASBLAPO-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)O)NC(=O)C(N)C
Isomeric Smiles
CSCCC(NC(=O)C(C)N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8043785
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.7320385
LogD (pH = 7.4)
-2.7644548
Log P
-2.7282846
Molar Refractivity
54.8834
Polarizability
21.83974
Polar Surface Area
92.42
Rotatable Bonds
6
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
References
Bioactivity
Navigation