Molecule

ID:36980

General Information

Structure

Molecular Formula

C₉H₆O₅

Molecular Mass

194.14094

Exact Mass

194.02152329

Charge

0

InChI

InChI=1S/C9H6O5/c10-7(9(13)14)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,11,12)(H,13,14)

InChIKey

LFLOMAIEONDOLV-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C(=O)c1ccccc1C(=O)O

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

2.1096694

H Acceptors

5

H Donor

2

LogD (pH = 5.5)

-3.4100072

LogD (pH = 7.4)

-5.4681277

Log P

1.1480703

Molar Refractivity

45.5119

Polarizability

17.061697

Polar Surface Area

91.67

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