Molecule

ID:67232

General Information

Structure

Molecular Formula

C₆H₇NO₃S

Molecular Mass

173.18968

Exact Mass

173.01466409

Charge

0

InChI

InChI=1S/C6H7NO3S/c1-5-2-3-6(4-7-5)11(8,9)10/h2-4H,1H3,(H,8,9,10)

InChIKey

QFPGRDDFLCHSMR-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(cn1)S(=O)(=O)O

Isomeric Smiles

c1c(ccc(n1)C)S(=O)(=O)O

Calculated Properties

JChem

Acid pKa

-4.1690035

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

-2.333847

LogD (pH = 7.4)

-2.3089032

Log P

-2.5592725

Molar Refractivity

39.1151

Polarizability

15.870393

Polar Surface Area

67.26

Rotatable Bonds

1

Lipinski's Rule of Five

true

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