Molecule

ID:59068

General Information

Structure

MolImage

Molecular Formula

C₇H₇N₃

Molecular Mass

133.15058

Exact Mass

133.06399724

Charge

0

InChI

InChI=1S/C7H7N3/c8-6-10-5-7-2-1-3-9-4-7/h1-4,10H,5H2

InChIKey

SXTZUHICDMIMDK-UHFFFAOYSA-N

Canonic Smiles

N#CNCc1cccnc1

Isomeric Smiles

C(#N)NCc1cnccc1

Calculated Properties

JChem

Acid pKa

10.616179

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.28654465

LogD (pH = 7.4)

0.29433823

Log P

0.29443872

Molar Refractivity

38.108

Polarizability

14.086179

Polar Surface Area

48.71

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