Molecule

ID:43822

General Information

Structure

Molecular Formula

C₆H₆N₂O₃

Molecular Mass

154.12344

Exact Mass

154.03784206

Charge

0

InChI

InChI=1S/C6H6N2O3/c9-5-3-7-2-1-4(5)6(10)8-11/h1-3,9,11H,(H,8,10)

InChIKey

REVYHWBRULDYDD-UHFFFAOYSA-N

Canonic Smiles

ONC(=O)c1ccncc1O

Isomeric Smiles

c1(C(=O)NO)c(O)cncc1

Calculated Properties

JChem

Acid pKa

7.237235

H Acceptors

4

H Donor

3

LogD (pH = 5.5)

-0.061278395

LogD (pH = 7.4)

-0.42713568

Log P

-0.050533365

Molar Refractivity

36.725

Polarizability

13.625399

Polar Surface Area

82.45

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