Molecule

ID:4065

General Information

Structure

MolImage

Molecular Formula

C₆H₇NS

Molecular Mass

125.19148

Exact Mass

125.02992023

Charge

0

InChI

InChI=1S/C6H7NS/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2

InChIKey

MBXKCLHOVPXMCJ-UHFFFAOYSA-N

Canonic Smiles

SCc1cccnc1

Isomeric Smiles

SCc1cccnc1

Calculated Properties

JChem

Acid pKa

9.917022

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.1609105

LogD (pH = 7.4)

1.2372596

Log P

1.239593

Molar Refractivity

36.7456

Polarizability

14.330281

Polar Surface Area

12.89

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

1.44

LOG S

-1.89

Solubility (Water)

1.62e+00 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