2-(6-oxopyrazolo[5,1-c]pyrido[4,3-e][1,2,4]triazin-7(6H)-yl)acetic acid|{10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.0<sup>2</sup>,<sup>6</sup>]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid|2-{10-oxo...

General Information

Structure

Molecular Formula

C₁₀H₇N₅O₃

Molecular Mass

245.19428

Exact Mass

245.05488911

Charge

InChI

InChI=1S/C10H7N5O3/c16-8(17)5-14-4-2-6-9(10(14)18)13-12-7-1-3-11-15(6)7/h1-4H,5H2,(H,16,17)

InChIKey

CVQNBKUADAGRCZ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cn1ccc2c(c1=O)nnc1n2ncc1

Isomeric Smiles

n1ccc2n1c1c(nn2)c(=O)n(cc1)CC(=O)O

Calculated Properties

JChem

Acid pKa

2.8510735

H Acceptors

H Donor

LogD (pH = 5.5)

-3.5645888

LogD (pH = 7.4)

-4.458133

Log P

-0.9683026

Molar Refractivity

71.5015

Polarizability

21.545603

Polar Surface Area

100.69

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-(6-oxopyrazolo[5,1-c]pyrido[4,3-e][1,2,4]triazin-7(6H)-yl)acetic acid(6-Oxopyrazolo[5,1-c]pyrido[4,3-e][1,2,4]triazin-7(6H)-yl)acetic acid

IUPAC Traditional name

{10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.0²,⁶]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid {10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid

IUPAC name

2-{10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.0²,⁶]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid 2-{10-oxo-2,3,7,8,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD13816220

PubChem CID

43839789

PubChem SID

162026990

Registration numbers

Properties

Safety Information

MSDS Link