Molecule

ID:54071

General Information

Structure

Molecular Formula

C₈H₇NS

Molecular Mass

149.21288

Exact Mass

149.02992023

Charge

0

InChI

InChI=1S/C8H7NS/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)

InChIKey

IGJWTYFTQNHSEK-UHFFFAOYSA-N

Canonic Smiles

S=C1Cc2c(N1)cccc2

Isomeric Smiles

C1(=S)Cc2c(N1)cccc2

Calculated Properties

JChem

Acid pKa

8.514442

H Acceptors

0

H Donor

1

LogD (pH = 5.5)

1.9615208

LogD (pH = 7.4)

1.9314301

Log P

1.9619198

Molar Refractivity

47.5758

Polarizability

17.887932

Polar Surface Area

12.03

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity