Molecule

ID:78996

General Information

Structure

MolImage

Molecular Formula

C₇H₄N₂O₂S

Molecular Mass

180.18386

Exact Mass

179.99934838

Charge

0

InChI

InChI=1S/C7H4N2O2S/c10-9(11)6-4-12-7-3-8-2-1-5(6)7/h1-4H

InChIKey

GZBARRPAGIDRLX-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1csc2c1ccnc2

Isomeric Smiles

s1cc(c2c1cncc2)[N+](=O)[O-]

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.5711478

LogD (pH = 7.4)

1.571577

Log P

1.5715823

Molar Refractivity

44.5659

Polarizability

17.512957

Polar Surface Area

58.71

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