2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)acetic acid|2-(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxamido)acetic acid|({5-ethyl-8-oxo-2H-[1,3]dioxolo[...

General Information

Structure

Molecular Formula

C₁₅H₁₄N₂O₆

Molecular Mass

318.28146

Exact Mass

318.08518618

Charge

InChI

InChI=1S/C15H14N2O6/c1-2-17-6-9(15(21)16-5-13(18)19)14(20)8-3-11-12(4-10(8)17)23-7-22-11/h3-4,6H,2,5,7H2,1H3,(H,16,21)(H,18,19)

InChIKey

YSOKVLTWXDZSLT-UHFFFAOYSA-N

Canonic Smiles

CCn1cc(C(=O)NCC(=O)O)c(=O)c2c1cc1OCOc1c2

Isomeric Smiles

c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCC(=O)O

Calculated Properties

JChem

Acid pKa

3.1602163

H Acceptors

H Donor

LogD (pH = 5.5)

-2.0667667

LogD (pH = 7.4)

-3.204328

Log P

0.24786362

Molar Refractivity

78.6468

Polarizability

29.62845

Polar Surface Area

105.17

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)acetic acid

Synonyms

2-(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxamido)acetic acid

IUPAC Traditional name

({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)acetic acid

Names and Identifiers

Registration numbers

PubChem CID

8022631

PubChem SID

162216422

Registration numbers

Properties

Product Information

Classification

Derivatives & analogs of Natural Compounds

Properties

Related Proteins

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Molecular Spectra

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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:122069