Molecule

ID:104607

General Information

Structure

MolImage

Molecular Formula

C₇H₈N₂O₂

Molecular Mass

152.15062

Exact Mass

152.05857751

Charge

0

InChI

InChI=1S/C7H8N2O2/c8-9-7(11)5-3-1-2-4-6(5)10/h1-4,10H,8H2,(H,9,11)

InChIKey

XSXYESVZDBAKKT-UHFFFAOYSA-N

Canonic Smiles

N/N=C(/c1ccccc1O)\O

Isomeric Smiles

N/N=C(\O)/c1ccccc1O

Calculated Properties

JChem

Acid pKa

8.100278

H Acceptors

4

H Donor

3

LogD (pH = 5.5)

1.6921493

LogD (pH = 7.4)

1.6147732

Log P

1.6934493

Molar Refractivity

42.1231

Polarizability

15.365792

Polar Surface Area

78.84

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity