Molecule

ID:1706

General Information

Structure

Molecular Formula

C₈H₈N₄

Molecular Mass

160.17592

Exact Mass

160.07489628

Charge

0

InChI

InChI=1S/C8H8N4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-4H,(H3,9,10)(H,11,12)

InChIKey

UHGFPMUGEQINGV-UHFFFAOYSA-N

Canonic Smiles

NC(=N)c1ccc2c(c1)[nH]cn2

Isomeric Smiles

c1(ccc2c(c1)[nH]cn2)C(=N)N

Calculated Properties

JChem

Acid pKa

11.768753

H Acceptors

3

H Donor

3

LogD (pH = 5.5)

-2.4636908

LogD (pH = 7.4)

-2.2120967

Log P

-0.19050145

Molar Refractivity

56.641

Polarizability

18.346504

Polar Surface Area

78.55

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.58

LOG S

-2.02

Solubility (Water)

1.86e+00 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity