Molecule

ID:44549

General Information

Structure

Molecular Formula

C₇H₉N₃O₂

Molecular Mass

167.16526

Exact Mass

167.06947654

Charge

0

InChI

InChI=1S/C7H9N3O2/c1-12-6-4-5(2-3-9-6)7(11)10-8/h2-4H,8H2,1H3,(H,10,11)

InChIKey

QYNSUWDAHGNROT-UHFFFAOYSA-N

Canonic Smiles

NNC(=O)c1ccnc(c1)OC

Isomeric Smiles

C(=O)(c1cc(ncc1)OC)NN

Calculated Properties

JChem

Acid pKa

13.241737

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

-0.2542631

LogD (pH = 7.4)

-0.25348622

Log P

-0.25347576

Molar Refractivity

44.2403

Polarizability

16.261435

Polar Surface Area

77.24

Rotatable Bonds

2

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