Molecule

ID:61533

General Information

Structure

MolImage

Molecular Formula

C₉H₁₀N₂

Molecular Mass

146.1891

Exact Mass

146.08439833

Charge

0

InChI

InChI=1S/C9H10N2/c1-9(2,7-10)8-3-5-11-6-4-8/h3-6H,1-2H3

InChIKey

NUVCRWNHZFZISU-UHFFFAOYSA-N

Canonic Smiles

N#CC(c1ccncc1)(C)C

Isomeric Smiles

n1ccc(cc1)C(C#N)(C)C

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.4425069

LogD (pH = 7.4)

1.5486832

Log P

1.5502712

Molar Refractivity

43.2635

Polarizability

16.633974

Polar Surface Area

36.68

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