Molecule

ID:101186

General Information

Structure

MolImage

Molecular Formula

C₁₀H₇N₃

Molecular Mass

169.18268

Exact Mass

169.06399724

Charge

0

InChI

InChI=1S/C10H7N3/c11-7-9-2-1-3-10(6-9)13-5-4-12-8-13/h1-6,8H

InChIKey

WTSYEEOMLMUPSN-UHFFFAOYSA-N

Canonic Smiles

N#Cc1cccc(c1)n1cncc1

Isomeric Smiles

n1(cncc1)c1cc(C#N)ccc1

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

0.43497697

LogD (pH = 7.4)

1.0379502

Log P

1.0759

Molar Refractivity

59.728

Polarizability

19.257244

Polar Surface Area

41.61

Rotatable Bonds

1

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