Molecule

ID:64838

General Information

Structure

MolImage

Molecular Formula

C₇H₆N₂O

Molecular Mass

134.13534

Exact Mass

134.04801282

Charge

0

InChI

InChI=1S/C7H6N2O/c10-9-5-1-2-6-7(9)3-4-8-6/h1-5,8H

InChIKey

HULGTKORTOGPHW-UHFFFAOYSA-N

Canonic Smiles

[O-][n+]1cccc2c1cc[nH]2

Isomeric Smiles

c1ccc2[nH]ccc2[n+]1[O-]

Calculated Properties

JChem

Acid pKa

9.412683

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

-1.1306252

LogD (pH = 7.4)

-1.1346148

Log P

-1.1305742

Molar Refractivity

38.1774

Polarizability

15.120069

Polar Surface Area

42.73

Rotatable Bonds

0

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