CAS 32392-54-4|2-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl}propanoic acid|2-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl}propanoic acid|2-(3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]-d...

General Information

Structure

Molecular Formula

C₁₂H₁₃NO₄

Molecular Mass

235.23592

Exact Mass

235.0844579

Charge

InChI

InChI=1S/C12H13NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h2-3,5-9H,4H2,1H3,(H,16,17)

InChIKey

APZVLLMAEAFDCJ-UHFFFAOYSA-N

Canonic Smiles

CC(N1C(=O)C2C(C1=O)C1CC2C=C1)C(=O)O

Isomeric Smiles

N1(C(=O)C2C(C1=O)C1C=CC2C1)C(C(=O)O)C

Calculated Properties

JChem

Acid pKa

3.669512

H Acceptors

H Donor

LogD (pH = 5.5)

-1.7360995

LogD (pH = 7.4)

-3.2253423

Log P

0.092158005

Molar Refractivity

58.116

Polarizability

22.309187

Polar Surface Area

74.68

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl}propanoic acid 2-{3,5-dioxo-4-azatricyclo[5.2.1.0²,⁶]dec-8-en-4-yl}propanoic acid

IUPAC name

2-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl}propanoic acid 2-{3,5-dioxo-4-azatricyclo[5.2.1.0²,⁶]dec-8-en-4-yl}propanoic acid

Synonyms

2-(3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]-dec-8-en-4-yl)propionic acid2-(3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-8-en-4-yl)-propionic acid

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties

Safety Information

Storage Warning

IRRITANT

MSDS Link

Download link

TSCA Listed

false

Physical Property

Partition Coefficient

-0.758

Product Information

95+%

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC Traditional name

• IUPAC name

• Synonyms

Registration numbers

• CAS Number

• MDL Number

• PubChem SID

• PubChem CID

Properties

• Safety Information

• Physical Property

• Product Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:11038