Molecule

ID:112586

General Information

Structure

Molecular Formula

C₁₀H₈N₂O₂

Molecular Mass

188.18272

Exact Mass

188.05857751

Charge

0

InChI

InChI=1S/C10H8N2O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12(13)14/h1-6H,11H2

InChIKey

ZAXOISFBCDOZER-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cc2ccccc2cc1N

Isomeric Smiles

Nc1cc2c(cccc2)cc1[N+](=O)[O-]

Calculated Properties

JChem

Acid pKa

15.368833

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

2.7237802

LogD (pH = 7.4)

2.7237809

Log P

2.7237809

Molar Refractivity

54.5333

Polarizability

20.828592

Polar Surface Area

71.84

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity