Molecule

ID:69307

General Information

Structure

Molecular Formula

C₆H₇NO₄S

Molecular Mass

189.18908

Exact Mass

189.00957871

Charge

0

InChI

InChI=1S/C4H5NS.C2H2O4/c5-4-1-2-6-3-4;3-1(4)2(5)6/h1-3H,5H2;(H,3,4)(H,5,6)

InChIKey

XBLAYFVCUPTTOI-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C(=O)O.Nc1cscc1

Isomeric Smiles

c1c(ccs1)N.C(=O)(C(=O)O)O

Calculated Properties

JChem

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

-5.101814

LogD (pH = 7.4)

-6.8848467

Log P

-0.26375157

Molar Refractivity

14.4386

Polarizability

5.8697963

Polar Surface Area

74.6

Rotatable Bonds

1

Lipinski's Rule of Five

true

Acid pKa

1.3639908

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity