Molecule

ID:17645

General Information

Structure

MolImage

Molecular Formula

C₁₁H₁₂N₂

Molecular Mass

172.22638

Exact Mass

172.10004839

Charge

0

InChI

InChI=1S/C11H12N2/c1-9-8-10(12)4-5-11(9)13-6-2-3-7-13/h2-8H,12H2,1H3

InChIKey

MHTIMMXRGGYGKI-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc(c(c1)C)n1cccc1

Isomeric Smiles

n1(c2c(cc(cc2)N)C)cccc1

Calculated Properties

JChem

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.7453052

LogD (pH = 7.4)

2.2341053

Log P

2.2458

Molar Refractivity

65.552

Polarizability

21.266806

Polar Surface Area

30.95

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