Molecule

ID:16031

General Information

Structure

Molecular Formula

C₈H₁₀O₄

Molecular Mass

170.1626

Exact Mass

170.0579088

Charge

0

InChI

InChI=1S/C8H10O4/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4,9-10H,1-2H3

InChIKey

ASYWQJACGNQHIF-UHFFFAOYSA-N

Canonic Smiles

COc1cc(O)c(cc1OC)O

Isomeric Smiles

c1(O)c(O)cc(c(c1)OC)OC

Calculated Properties

JChem

Acid pKa

9.700735

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

1.0507455

LogD (pH = 7.4)

1.048619

Log P

1.0507727

Molar Refractivity

42.9462

Polarizability

16.626333

Polar Surface Area

58.92

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