Molecule

ID:10620

General Information

Structure

Molecular Formula

C₉H₁₃N

Molecular Mass

135.20622

Exact Mass

135.10479942

Charge

0

InChI

InChI=1S/C9H13N/c1-2-8-3-5-9(7-10)6-4-8/h3-6H,2,7,10H2,1H3

InChIKey

DGAGEFUEKIORSQ-UHFFFAOYSA-N

Canonic Smiles

CCc1ccc(cc1)CN

Isomeric Smiles

c1c(ccc(c1)CN)CC

Calculated Properties

JChem

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

-0.9354831

LogD (pH = 7.4)

-0.034862634

Log P

2.0570042

Molar Refractivity

44.1736

Polarizability

17.360664

Polar Surface Area

26.02

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