Molecule

ID:72043

General Information

Structure

Molecular Formula

C₆H₉N₃

Molecular Mass

123.15576

Exact Mass

123.0796473

Charge

0

InChI

InChI=1S/C6H9N3/c1-7-4-6-2-3-8-5-9-6/h2-3,5,7H,4H2,1H3

InChIKey

DFDIROLDLLFVOE-UHFFFAOYSA-N

Canonic Smiles

CNCc1ccncn1

Isomeric Smiles

n1cnccc1CNC

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-2.8762105

LogD (pH = 7.4)

-1.1448585

Log P

-0.31044382

Molar Refractivity

35.4481

Polarizability

13.742496

Polar Surface Area

37.81

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