Molecule

ID:1997

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NO₅S
Molecular Mass
209.22024
Exact Mass
209.03579346
Charge
0
InChI
InChI=1S/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/t3-,4+,5-/m0/s1
InChIKey
PZCKFQRRNSACOM-LMVFSUKVSA-N
Canonic Smiles
C[C@H]1C[C@H](N[C@@H]1C(=O)O)S(=O)(=O)O
Isomeric Smiles
C[C@H]1C[C@H](N[C@@H]1C(=O)O)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-3.902507
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-4.802104
LogD (pH = 7.4)
-6.208753
Log P
-1.759481
Molar Refractivity
42.4112
Polarizability
17.978008
Polar Surface Area
103.7
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.94
LOG S
-0.83
Solubility (Water)
3.11e+01 g/l
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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