Molecule

ID:50948

General Information

Structure

MolImage

Molecular Formula

C₁₃H₁₀O₃

Molecular Mass

214.2167

Exact Mass

214.06299418

Charge

0

InChI

InChI=1S/C13H10O3/c14-11-8-4-5-9-12(11)16-13(15)10-6-2-1-3-7-10/h1-9,14H

InChIKey

RJHSCCZVRVXSEF-UHFFFAOYSA-N

Canonic Smiles

O=C(c1ccccc1)Oc1ccccc1O

Isomeric Smiles

C(=O)(Oc1c(O)cccc1)c1ccccc1

Calculated Properties

JChem

Acid pKa

10.2010565

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

3.9811072

LogD (pH = 7.4)

3.9804347

Log P

3.9811158

Molar Refractivity

59.8418

Polarizability

23.081606

Polar Surface Area

46.53

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