Molecule

ID:9441

General Information

Structure

Molecular Formula

C₁₄H₁₂O₃

Molecular Mass

228.24328

Exact Mass

228.07864424

Charge

0

InChI

InChI=1S/C14H12O3/c15-14(16)10-11-6-4-5-9-13(11)17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)

InChIKey

CWWCQGGNKDBSNT-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cc1ccccc1Oc1ccccc1

Isomeric Smiles

c1ccc(c(c1)CC(=O)O)Oc1ccccc1

Calculated Properties

JChem

Acid pKa

3.9871302

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.5894395

LogD (pH = 7.4)

-0.055123996

Log P

3.1112814

Molar Refractivity

63.6064

Polarizability

24.84322

Polar Surface Area

46.53

Rotatable Bonds

4

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