Molecule

ID:21782

General Information

Structure

MolImage

Molecular Formula

C₇H₉NO₂

Molecular Mass

139.15186

Exact Mass

139.06332853

Charge

0

InChI

InChI=1S/C7H9NO2/c1-6(7(9)10)8-4-2-3-5-8/h2-6H,1H3,(H,9,10)

InChIKey

MTHRJNLVFAQKOG-UHFFFAOYSA-N

Canonic Smiles

CC(n1cccc1)C(=O)O

Isomeric Smiles

n1(C(C(=O)O)C)cccc1

Calculated Properties

JChem

Acid pKa

4.42179

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.21204045

LogD (pH = 7.4)

-1.5475558

Log P

1.3235536

Molar Refractivity

36.292

Polarizability

14.090704

Polar Surface Area

42.23

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

Bioactivity