Molecule

ID:127586

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄N₂O₆S
Molecular Mass
254.26086
Exact Mass
254.05725718
Charge
0
InChI
InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1
InChIKey
WGXUDTHMEITUBO-YFKPBYRVSA-N
Canonic Smiles
O=C(CC[C@@H](C(=O)O)N)NCCS(=O)(=O)O
Isomeric Smiles
O=C(NCCS(=O)(=O)O)CC[C@@H](C(=O)O)N
Calculated Properties
JChem
LogD (pH = 7.4)
-7.09
LogD (pH = 5.5)
-6.15
Log P
-3.52
Rotatable Bonds
7
H Donor
4
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
-0.98
Polar Surface Area
146.79
Polarizability
23.24
Molar Refractivity
52.69
LOG S
0.47
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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