Molecule

ID:131302

General Information
Structure
MolImage
Molecular Formula
C₁₆H₃₇NO₇S
Molecular Mass
387.53248
Exact Mass
387.22907353
Charge
0
InChI
InChI=1S/C12H26O4S.C4H11NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;5-4(1-6,2-7)3-8/h2-12H2,1H3,(H,13,14,15);6-8H,1-3,5H2
InChIKey
TYTUELFFKLZOTE-UHFFFAOYSA-N
Canonic Smiles
OCC(CO)(CO)N.CCCCCCCCCCCCOS(=O)(=O)O
Isomeric Smiles
CCCCCCCCCCCCOS(=O)(=O)O.C(C(CO)(CO)N)O
Calculated Properties
JChem
Acid pKa
-1.4508551
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0404696
LogD (pH = 7.4)
2.0404584
Log P
4.4168572
Molar Refractivity
68.9347
Polarizability
28.167126
Polar Surface Area
63.6
Rotatable Bonds
15
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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