Molecule

ID:43840

General Information

Structure

Molecular Formula

C₈H₉N₃O

Molecular Mass

163.17656

Exact Mass

163.07456192

Charge

0

InChI

InChI=1S/C8H9N3O/c1-11-7-4-5(12)2-3-6(7)8(9)10-11/h2-4,12H,1H3,(H2,9,10)

InChIKey

JNLXFBNAYSZPKV-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc2c(c1)n(C)nc2N

Isomeric Smiles

n1n(c2c(c1N)ccc(c2)O)C

Calculated Properties

JChem

Acid pKa

9.387734

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

0.8808517

LogD (pH = 7.4)

0.8775208

Log P

0.88195

Molar Refractivity

58.2839

Polarizability

18.13108

Polar Surface Area

64.07

Rotatable Bonds

0

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