Molecule

ID:26804

General Information

Structure

MolImage

Molecular Formula

C₁₂H₁₃N

Molecular Mass

171.23832

Exact Mass

171.10479942

Charge

0

InChI

InChI=1S/C12H13N/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-9H,13H2,1H3

InChIKey

KHSYYLCXQKCYQX-UHFFFAOYSA-N

Canonic Smiles

CC(c1ccc2c(c1)cccc2)N

Isomeric Smiles

c1(cc2c(cc1)cccc2)C(N)C

Calculated Properties

JChem

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

-0.49749792

LogD (pH = 7.4)

0.3018275

Log P

2.505066

Molar Refractivity

55.4004

Polarizability

23.241978

Polar Surface Area

26.02

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