Molecule

ID:77828

General Information

Structure

MolImage

Molecular Formula

C₆H₆N₂O₂

Molecular Mass

138.12404

Exact Mass

138.04292744

Charge

0

InChI

InChI=1S/C6H6N2O2/c1-5-2-3-7-6(4-5)8(9)10/h2-4H,1H3

InChIKey

VGENLLAEDBMNSC-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cc(C)ccn1

Isomeric Smiles

n1ccc(cc1[N+](=O)[O-])C

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.8034365

LogD (pH = 7.4)

1.8034365

Log P

1.8034365

Molar Refractivity

35.5763

Polarizability

13.113938

Polar Surface Area

56.03

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