Molecule

ID:24967

General Information

Structure

Molecular Formula

C₉H₉NOS

Molecular Mass

179.23886

Exact Mass

179.04048491

Charge

0

InChI

InChI=1S/C9H9NOS/c11-9-3-1-8(2-4-9)5-6-10-7-12/h1-4,11H,5-6H2

InChIKey

DDWUOCNNMSTNMY-UHFFFAOYSA-N

Canonic Smiles

S=C=NCCc1ccc(cc1)O

Isomeric Smiles

C(=S)=NCCc1ccc(cc1)O

Calculated Properties

JChem

Acid pKa

10.216423

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.7792108

LogD (pH = 7.4)

2.7785604

Log P

2.7792192

Molar Refractivity

52.6776

Polarizability

20.260962

Polar Surface Area

32.59

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