Molecule

ID:42518

General Information

Structure

MolImage

Molecular Formula

C₇H₅N₃O₂

Molecular Mass

163.1335

Exact Mass

163.03817642

Charge

0

InChI

InChI=1S/C7H5N3O2/c11-10(12)6-2-1-4-9-5-3-8-7(6)9/h1-5H

InChIKey

FXGFBWQPMINBNG-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cccn2c1ncc2

Isomeric Smiles

c1ccn2c(c1[N+](=O)[O-])ncc2

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

0.6950376

LogD (pH = 7.4)

0.69947666

Log P

0.69953364

Molar Refractivity

43.2611

Polarizability

15.221998

Polar Surface Area

63.12

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