Molecule

ID:107909

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈N₂O₃S
Molecular Mass
234.31582
Exact Mass
234.10381345
Charge
0
InChI
InChI=1S/C9H18N2O3S/c1-3-14-8(12)6-11-9(13)7(10)4-5-15-2/h7H,3-6,10H2,1-2H3,(H,11,13)
InChIKey
CSNCNQVYZGYQLG-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)NCC(=O)OCC)N
Isomeric Smiles
CCOC(=O)CNC(=O)C(N)CCSC
Calculated Properties
JChem
Acid pKa
12.62534
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.1995544
LogD (pH = 7.4)
-1.5809995
Log P
-0.5298642
Molar Refractivity
59.9072
Polarizability
23.911165
Polar Surface Area
81.42
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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