Molecule

ID:83097

General Information

Structure

Molecular Formula

C₇H₅N₃OS

Molecular Mass

179.1991

Exact Mass

179.0153328

Charge

0

InChI

InChI=1S/C7H5N3OS/c8-10-9-7(11)4-3-6-2-1-5-12-6/h1-5H

InChIKey

RKEBIPZECWLWHD-UHFFFAOYSA-N

Canonic Smiles

[N-]=[N+]=NC(=O)/C=C/c1cccs1

Isomeric Smiles

[N+](=NC(=O)/C=C/c1cccs1)=[N-]

Calculated Properties

JChem

Acid pKa

4.1438212

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.7783306

LogD (pH = 7.4)

1.7729362

Log P

1.8869096

Molar Refractivity

46.3291

Polarizability

16.734333

Polar Surface Area

46.5

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

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity