Molecule

ID:2363

General Information

Structure

MolImage

Molecular Formula

C₄H₃O₅-

Molecular Mass

131.06362

Exact Mass

130.9980482

Charge

-1

InChI

InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-1

InChIKey

KHPXUQMNIQBQEV-UHFFFAOYSA-M

Canonic Smiles

[O-]C(=O)CC(=O)C(=O)O

Isomeric Smiles

OC(=O)C(=O)CC(=O)[O-]

Calculated Properties

JChem

Acid pKa

2.4098313

H Acceptors

5

H Donor

1

LogD (pH = 5.5)

-4.923712

LogD (pH = 7.4)

-6.9175906

Log P

-0.041897602

Molar Refractivity

35.1709

Polarizability

9.490249

Polar Surface Area

94.5

Rotatable Bonds

3

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.53

LOG S

-0.44

Solubility (Water)

5.42e+01 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity