CAS 386715-42-0|2,3-Dihydro-5-oxo-1H,5H-pyrido[3,2,1-ij]quinoline-6-carboxylic acid|2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid|2-oxo-1-azatricyclo[7.3.1.0^{5,1...

General Information

Structure

Molecular Formula

C₁₃H₁₁NO₃

Molecular Mass

229.23134

Exact Mass

229.07389322

Charge

InChI

InChI=1S/C13H11NO3/c15-12-10(13(16)17)7-9-4-1-3-8-5-2-6-14(12)11(8)9/h1,3-4,7H,2,5-6H2,(H,16,17)

InChIKey

HMCFZIUMULQCRT-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1cc2cccc3c2n(c1=O)CCC3

Isomeric Smiles

c1cc2c3c(c1)cc(c(=O)n3CCC2)C(=O)O

Calculated Properties

JChem

Acid pKa

3.6143749

H Acceptors

H Donor

LogD (pH = 5.5)

-0.34865922

LogD (pH = 7.4)

-1.8050892

Log P

1.5329087

Molar Refractivity

62.38

Polarizability

23.31412

Polar Surface Area

57.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2,3-Dihydro-5-oxo-1H,5H-pyrido[3,2,1-ij]quinoline-6-carboxylic acid2,3-Dihydro-5-oxo-(1H,5H)-benzo[ij]-quinolizine-6-carboxylic acid6-Carboxy-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one3-oxo-3,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxylic acid

IUPAC Traditional name

2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid 2-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid

IUPAC name

2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid 2-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-3,5,7,9(13)-tetraene-3-carboxylic acid

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number

Registration numbers

Properties