Molecule

ID:65352

General Information

Structure

Molecular Formula

C₈H₉N₃O

Molecular Mass

163.17656

Exact Mass

163.07456192

Charge

0

InChI

InChI=1S/C8H9N3O/c1-2-12-8-4-3-7-9-5-6-11(7)10-8/h3-6H,2H2,1H3

InChIKey

MXFQECQTZILHAC-UHFFFAOYSA-N

Canonic Smiles

CCOc1ccc2n(n1)ccn2

Isomeric Smiles

c1c(nn2c(c1)ncc2)OCC

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

0.9536498

LogD (pH = 7.4)

1.4325131

Log P

1.4465668

Molar Refractivity

55.2989

Polarizability

16.764515

Polar Surface Area

39.42

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