Molecule

ID:117547

General Information

Structure

MolImage

Molecular Formula

C₉H₁₃N₃O

Molecular Mass

179.21902

Exact Mass

179.10586205

Charge

0

InChI

InChI=1S/C9H13N3O/c1-2-13-8-5-3-7(4-6-8)12-9(10)11/h3-6H,2H2,1H3,(H4,10,11,12)

InChIKey

GQGXTXAPHRNTIO-UHFFFAOYSA-N

Canonic Smiles

CCOc1ccc(cc1)NC(=N)N

Isomeric Smiles

C(=N)(Nc1ccc(cc1)OCC)N

Calculated Properties

JChem

H Acceptors

4

H Donor

3

LogD (pH = 5.5)

-1.2679534

LogD (pH = 7.4)

-1.187461

Log P

1.1463755

Molar Refractivity

63.4036

Polarizability

19.524368

Polar Surface Area

71.13

Rotatable Bonds

3

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