Molecule

ID:104369

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₂N₂O₃S
Molecular Mass
262.36898
Exact Mass
262.13511357
Charge
0
InChI
InChI=1S/C11H22N2O3S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)
InChIKey
PBOUVYGPDSARIS-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)NC(C(=O)O)CC(C)C)N
Isomeric Smiles
CSCCC(N)C(=O)NC(CC(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9766798
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.4805241
LogD (pH = 7.4)
-1.507253
Log P
-1.4743662
Molar Refractivity
68.557
Polarizability
27.330433
Polar Surface Area
92.42
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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