Molecule

ID:51988

General Information

Structure

MolImage

Molecular Formula

C₉H₇NOS

Molecular Mass

177.22298

Exact Mass

177.02483485

Charge

0

InChI

InChI=1S/C9H7NOS/c1-7-2-4-8(5-3-7)9(11)10-6-12/h2-5H,1H3

InChIKey

RZCAJUGXEPHWJY-UHFFFAOYSA-N

Canonic Smiles

S=C=NC(=O)c1ccc(cc1)C

Isomeric Smiles

C(=O)(c1ccc(cc1)C)N=C=S

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.7500749

LogD (pH = 7.4)

2.7500749

Log P

2.7500749

Molar Refractivity

51.51

Polarizability

19.703007

Polar Surface Area

29.43

Rotatable Bonds

1

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