Geometry & MOs

Info

ID:

444420

PubChem CID:

135262358

Reduced:

O4N5C26H27 (1)

Stoich.:

A4B5C26D27 (1)

Weight, g/mol:

508.198279

ΔHf, kcal/mol:

-45.09

Dipole, Da:

4.77

IP(EA), eV:

 -8.36(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[2-[[4-[(3-fluoropyridin-4-yl)amino]-2-(6-methoxypyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]amino]-2-oxoethyl]carbamate

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C)N2CCN(CC2)C[C@H]3COC4=CC=CC=C4O3)N5C(=O)C6=CC=CC=C6C5=O

DOS

IR

Vibrations