Molecule

ID:8468

General Information

Structure

MolImage

Molecular Formula

C₉H₉NS

Molecular Mass

163.23946

Exact Mass

163.04557029

Charge

0

InChI

InChI=1S/C9H9NS/c1-7-3-4-9(10-6-11)5-8(7)2/h3-5H,1-2H3

InChIKey

JFSHJWKBNJMGOK-UHFFFAOYSA-N

Canonic Smiles

S=C=Nc1ccc(c(c1)C)C

Isomeric Smiles

c1c(c(cc(c1)N=C=S)C)C

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

4.0219116

LogD (pH = 7.4)

4.021914

Log P

4.021914

Molar Refractivity

53.2033

Polarizability

19.593279

Polar Surface Area

12.36

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity