Molecule

ID:41170

General Information

Structure

MolImage

Molecular Formula

C₁₄H₉N₃O₂

Molecular Mass

251.24016

Exact Mass

251.06947654

Charge

0

InChI

InChI=1S/C14H9N3O2/c18-17(19)11-5-3-4-10(8-11)14-9-15-12-6-1-2-7-13(12)16-14/h1-9H

InChIKey

XTBOWTFVCVWSTE-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cccc(c1)c1cnc2c(n1)cccc2

Isomeric Smiles

c1ccc2c(c1)nc(cn2)c1cc(ccc1)[N+](=O)[O-]

Calculated Properties

JChem

H Acceptors

4

H Donor

0

LogD (pH = 5.5)

3.2720964

LogD (pH = 7.4)

3.2721376

Log P

3.2721384

Molar Refractivity

69.5393

Polarizability

28.894424

Polar Surface Area

71.6

Rotatable Bonds

2

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