Molecule

ID:57501

General Information

Structure

MolImage

Molecular Formula

C₇H₆N₄

Molecular Mass

146.14934

Exact Mass

146.05924621

Charge

0

InChI

InChI=1S/C7H6N4/c1-2-4-8-6(3-1)7-9-5-10-11-7/h1-5H,(H,9,10,11)

InChIKey

PVMLJDLTWMGZAH-UHFFFAOYSA-N

Canonic Smiles

c1ccc(nc1)c1n[nH]cn1

Isomeric Smiles

[nH]1cnc(n1)c1ccccn1

Calculated Properties

JChem

Acid pKa

9.143588

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.1162946

LogD (pH = 7.4)

1.1087688

Log P

1.1163918

Molar Refractivity

51.8017

Polarizability

15.639719

Polar Surface Area

54.46

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity