Molecule

ID:43274

General Information

Structure

MolImage

Molecular Formula

C₆H₆N₂O₂

Molecular Mass

138.12404

Exact Mass

138.04292744

Charge

0

InChI

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

InChIKey

CCFGTKQIRWHYTB-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cccnc1C

Isomeric Smiles

c1ccnc(c1[N+](=O)[O-])C

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

0.826902

LogD (pH = 7.4)

0.8269274

Log P

0.8269277

Molar Refractivity

34.8131

Polarizability

13.108311

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

No Data Available

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Molecule Details

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References

Bioactivity