Molecule

ID:83098

General Information

Structure

Molecular Formula

C₇H₇NOS

Molecular Mass

153.20158

Exact Mass

153.02483485

Charge

0

InChI

InChI=1S/C7H7NOS/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H2,8,9)

InChIKey

AEKLLKXWNJVXKT-UHFFFAOYSA-N

Canonic Smiles

NC(=O)/C=C/c1cccs1

Isomeric Smiles

s1c(ccc1)/C=C/C(=O)N

Calculated Properties

JChem

Acid pKa

16.105404

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.2420169

LogD (pH = 7.4)

1.2420249

Log P

1.242025

Molar Refractivity

41.772

Polarizability

15.556014

Polar Surface Area

43.09

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity