Molecule

ID:58577

General Information

Structure

MolImage

Molecular Formula

C₉H₁₀O₃

Molecular Mass

166.1739

Exact Mass

166.06299418

Charge

0

InChI

InChI=1S/C9H10O3/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5,10H,1-2H3

InChIKey

GCSINTLJUNXLLU-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1ccc(c(c1)O)C

Isomeric Smiles

c1(c(ccc(c1)C(=O)OC)C)O

Calculated Properties

JChem

Acid pKa

9.533084

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.186539

LogD (pH = 7.4)

2.1834137

Log P

2.1865788

Molar Refractivity

45.1054

Polarizability

17.129557

Polar Surface Area

46.53

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