Molecule

ID:3397

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₄S
Molecular Mass
219.25812
Exact Mass
219.0565289
Charge
0
InChI
InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5+,6-,7-,8+/m0/s1
InChIKey
DRHXTSWSUAJOJZ-GWVFRZDISA-N
Canonic Smiles
OC[C@@H]1O[C@@H]2SC(=N[C@@H]2[C@@H]([C@H]1O)O)C
Isomeric Smiles
CC1=N[C@H]2[C@H](O[C@@H](CO)[C@H](O)[C@H]2O)S1
Calculated Properties
JChem
Acid pKa
12.806549
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.3701732
LogD (pH = 7.4)
-1.3699136
Log P
-1.3699085
Molar Refractivity
50.3041
Polarizability
20.51053
Polar Surface Area
82.28
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.04
LOG S
-1.07
Solubility (Water)
1.86e+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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