CAS 42835-54-1|4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid|4-oxo-1-azatricyclo[7.3.1.05,13]tridec...

General Information

Structure

Molecular Formula

C₁₃H₁₁NO₃

Molecular Mass

229.23134

Exact Mass

229.07389322

Charge

InChI

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

InChIKey

VQLDRXZBNUFGIY-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1cn2CCCc3c2c(c1=O)ccc3

Isomeric Smiles

c1cc2c3c(c1)c(=O)c(cn3CCC2)C(=O)O

Calculated Properties

JChem

Acid pKa

6.1435804

H Acceptors

H Donor

LogD (pH = 5.5)

1.7686744

LogD (pH = 7.4)

0.5800321

Log P

1.8575627

Molar Refractivity

63.2384

Polarizability

23.164629

Polar Surface Area

57.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

4-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid 4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

IUPAC name

4-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid 4-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

Synonyms

1-Oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID