Molecule

ID:8323

General Information

Structure

Molecular Formula

C₉H₉NOS

Molecular Mass

179.23886

Exact Mass

179.04048491

Charge

0

InChI

InChI=1S/C9H9NOS/c1-2-11-9-6-4-3-5-8(9)10-7-12/h3-6H,2H2,1H3

InChIKey

MAHMRCJOZYLGOW-UHFFFAOYSA-N

Canonic Smiles

CCOc1ccccc1N=C=S

Isomeric Smiles

C(=Nc1c(OCC)cccc1)=S

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

3.1942072

LogD (pH = 7.4)

3.1942077

Log P

3.1942077

Molar Refractivity

54.3327

Polarizability

20.393642

Polar Surface Area

21.59

Rotatable Bonds

3

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