Molecule

ID:9290

General Information

Structure

Molecular Formula

C₈H₄F₃NS

Molecular Mass

203.1842696

Exact Mass

203.00165479

Charge

0

InChI

InChI=1S/C8H4F3NS/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H

InChIKey

GFEPANUKFYVALF-UHFFFAOYSA-N

Canonic Smiles

S=C=Nc1cccc(c1)C(F)(F)F

Isomeric Smiles

c1cc(cc(c1)N=C=S)C(F)(F)F

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.8729184

LogD (pH = 7.4)

3.8729196

Log P

3.8729196

Molar Refractivity

49.0946

Polarizability

17.109228

Polar Surface Area

12.36

Rotatable Bonds

2

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