Molecule

ID:22499

General Information

Structure

MolImage

Molecular Formula

C₉H₈N₂O₂

Molecular Mass

176.17202

Exact Mass

176.05857751

Charge

0

InChI

InChI=1S/C9H8N2O2/c1-6-5-7-8(10-6)3-2-4-9(7)11(12)13/h2-5,10H,1H3

InChIKey

HCISKOUSZIJNET-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cccc2c1cc([nH]2)C

Isomeric Smiles

[nH]1c(cc2c(cccc12)[N+](=O)[O-])C

Calculated Properties

JChem

Acid pKa

13.502582

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.2115533

LogD (pH = 7.4)

2.211553

Log P

2.2115533

Molar Refractivity

48.6147

Polarizability

19.156694

Polar Surface Area

58.93

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