Molecule

ID:1872

General Information

Structure

Molecular Formula

C₄H₃NO₄

Molecular Mass

129.07092

Exact Mass

129.00620758

Charge

0

InChI

InChI=1S/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)

InChIKey

JLPHBZYAQYOJND-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1conc1O

Isomeric Smiles

OC(=O)c1conc1O

Calculated Properties

JChem

Acid pKa

3.8191946

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

-0.9877618

LogD (pH = 7.4)

-3.8771267

Log P

0.9362663

Molar Refractivity

27.0506

Polarizability

9.598808

Polar Surface Area

83.56

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.6

LOG S

-0.47

Solubility (Water)

4.39e+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