Molecule

ID:51764

General Information

Structure

MolImage

Molecular Formula

C₇H₉N₃O₂

Molecular Mass

167.16526

Exact Mass

167.06947654

Charge

0

InChI

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

InChIKey

PFNBRVFIIQPEAL-UHFFFAOYSA-N

Canonic Smiles

COc1ncccc1C(=O)NN

Isomeric Smiles

c1(C(=O)NN)c(nccc1)OC

Calculated Properties

JChem

Acid pKa

12.543799

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

-0.2541259

LogD (pH = 7.4)

-0.25348675

Log P

-0.25347576

Molar Refractivity

44.2403

Polarizability

16.26374

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