Molecule

ID:76845

General Information

Structure

MolImage

Molecular Formula

C₇H₉NO

Molecular Mass

123.15246

Exact Mass

123.06841391

Charge

0

InChI

InChI=1S/C7H9NO/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3

InChIKey

QWLULCKKOHDCIE-UHFFFAOYSA-N

Canonic Smiles

Cc1[n+]([O-])cccc1C

Isomeric Smiles

[n+]1(c(c(ccc1)C)C)[O-]

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

0.72591317

LogD (pH = 7.4)

0.7259852

Log P

0.7259861

Molar Refractivity

37.75

Polarizability

13.417168

Polar Surface Area

25.46

Rotatable Bonds

0

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