Molecule

ID:125282

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₀N₂O₃S
Molecular Mass
260.3531
Exact Mass
260.11946351
Charge
0
InChI
InChI=1S/C11H20N2O3S/c1-3-9(2)11(16)17-7-6-13-10(15)4-5-12-8-14/h8-9H,3-7H2,1-2H3,(H,12,14)(H,13,15)
InChIKey
OXBLQSQGPRGGQI-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)SCCNC(=O)CCNC=O)CC
Isomeric Smiles
CCC(C)C(=O)SCCNC(=O)CCNC=O
Calculated Properties
JChem
Acid pKa
15.26249
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.21047647
LogD (pH = 7.4)
0.21047679
Log P
0.2104768
Molar Refractivity
68.1201
Polarizability
26.629599
Polar Surface Area
75.27
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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