Molecule

ID:1942

General Information

Structure

MolImage

Molecular Formula

C₈H₁₅NO₉S

Molecular Mass

301.271

Exact Mass

301.04675207

Charge

0

InChI

InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1

InChIKey

WJFVEEAIYIOATH-JAJWTYFOSA-N

Canonic Smiles

CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@@H]([C@@H]1O)O)COS(=O)(=O)O

Isomeric Smiles

CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]1O

Calculated Properties

JChem

LogD (pH = 7.4)

-5.54

LogD (pH = 5.5)

-5.54

Log P

-5.02

Rotatable Bonds

4

H Donor

5

H Acceptors

8

Lipinski's Rule of Five

true

Acid pKa

-2.13

Polar Surface Area

162.62

Polarizability

26.56

Molar Refractivity

57.02

LOG S

-0.32

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity