2-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-6-yl}acetic acid|{5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl}acetic acid|2-(5,7-dioxo-5H-pyrrolo[3,4-b]pyrazin-6(7H)-yl)acetic acid

General Information

Structure

Molecular Formula

C₈H₅N₃O₄

Molecular Mass

207.143

Exact Mass

207.02800566

Charge

InChI

InChI=1S/C8H5N3O4/c12-4(13)3-11-7(14)5-6(8(11)15)10-2-1-9-5/h1-2H,3H2,(H,12,13)

InChIKey

OOARLGDCRCYSNP-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CN1C(=O)c2c(C1=O)nccn2

Isomeric Smiles

N1(C(=O)c2c(C1=O)nccn2)CC(=O)O

Calculated Properties

JChem

Acid pKa

2.360787

H Acceptors

H Donor

LogD (pH = 5.5)

-4.2597523

LogD (pH = 7.4)

-4.784808

Log P

-1.2685618

Molar Refractivity

45.2383

Polarizability

16.87178

Polar Surface Area

100.46

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-6-yl}acetic acid

IUPAC Traditional name

{5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl}acetic acid

Synonyms

2-(5,7-dioxo-5H-pyrrolo[3,4-b]pyrazin-6(7H)-yl)acetic acid

Names and Identifiers

Registration numbers

PubChem SID

162214587

PubChem CID

14582901

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

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:120234