CAS 1164528-69-1|4-oxo-3-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid|4-oxo-3-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,...

General Information

Structure

Molecular Formula

C₁₅H₁₄N₂O₄

Molecular Mass

286.28266

Exact Mass

286.09535694

Charge

InChI

InChI=1S/C15H14N2O4/c18-13-12-11(14(19)20)10-4-5-15(12,21-10)8-17(13)7-9-3-1-2-6-16-9/h1-6,10-12H,7-8H2,(H,19,20)

InChIKey

XSEHIJHACSPQOL-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1C2C=CC3(C1C(=O)N(C3)Cc1ccccn1)O2

Isomeric Smiles

C123C(C(C(O1)C=C3)C(=O)O)C(=O)N(C2)Cc1ccccn1

Calculated Properties

JChem

Acid pKa

3.5928223

H Acceptors

H Donor

LogD (pH = 5.5)

-2.0127685

LogD (pH = 7.4)

-3.5359945

Log P

-1.0386732

Molar Refractivity

71.885

Polarizability

27.90567

Polar Surface Area

79.73

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

4-oxo-3-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0¹,⁵]dec-8-ene-6-carboxylic acid 4-oxo-3-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid

IUPAC name

4-oxo-3-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0¹,⁵]dec-8-ene-6-carboxylic acid 4-oxo-3-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid

Synonyms

4-oxo-3-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid4-Oxo-3-pyridin-2-ylmethyl-10-oxa-3-aza-tricyclo-[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number

Registration numbers

Properties