{10-oxo-2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid|2-{10-oxo-2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid|(6-O...

General Information

Structure

Molecular Formula

C₁₁H₈N₄O₃

Molecular Mass

244.20622

Exact Mass

244.05964014

Charge

InChI

InChI=1S/C11H8N4O3/c16-10(17)6-14-4-2-8-7(11(14)18)5-12-9-1-3-13-15(8)9/h1-5H,6H2,(H,16,17)

InChIKey

IVTAWJNNDROLIK-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cn1ccc2c(c1=O)cnc1n2ncc1

Isomeric Smiles

c12c(n3c(nc2)ccn3)ccn(c1=O)CC(=O)O

Calculated Properties

JChem

Acid pKa

2.9461977

H Acceptors

H Donor

LogD (pH = 5.5)

-2.8860393

LogD (pH = 7.4)

-3.855059

Log P

-0.37438297

Molar Refractivity

72.0102

Polarizability

22.34261

Polar Surface Area

87.8

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

{10-oxo-2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid {10-oxo-2,3,7,11-tetraazatricyclo[7.4.0.0²,⁶]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid

IUPAC name

2-{10-oxo-2,3,7,11-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid 2-{10-oxo-2,3,7,11-tetraazatricyclo[7.4.0.0²,⁶]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid

Synonyms

(6-Oxopyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl)acetic acid2-(6-oxopyrazolo[1,5-a]pyrido[3,4-e]pyrimidin-7(6H)-yl)acetic acid

Names and Identifiers

Registration numbers

PubChem SID

162026454

PubChem CID

3073309

MDL Number

MFCD13176426

Registration numbers

Properties