Molecule

ID:60176

General Information

Structure

Molecular Formula

C₉H₁₂O₄

Molecular Mass

184.18918

Exact Mass

184.07355886

Charge

0

InChI

InChI=1S/C9H12O4/c1-13-8-2-6(4-10)9(12)7(3-8)5-11/h2-3,10-12H,4-5H2,1H3

InChIKey

JXMWJLYIVJTAQT-UHFFFAOYSA-N

Canonic Smiles

COc1cc(CO)c(c(c1)CO)O

Isomeric Smiles

c1(cc(cc(c1O)CO)OC)CO

Calculated Properties

JChem

Acid pKa

10.716433

H Acceptors

4

H Donor

3

LogD (pH = 5.5)

-0.022692928

LogD (pH = 7.4)

-0.022898544

Log P

-0.022690305

Molar Refractivity

48.1339

Polarizability

18.400808

Polar Surface Area

69.92

Rotatable Bonds

3

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