Geometry & MOs

Info

ID:

334057

PubChem CID:

127252609

Reduced:

N3O3C14H18 (1)

Stoich.:

A3B3C14D18 (1)

Weight, g/mol:

417.216475

ΔHf, kcal/mol:

-52.69

Dipole, Da:

9.08

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.874016

Charge, e:

 0

Chem-info

IUPAC name:

5-acetyl-11-(3-methylbutyl)-8-(1-methylpyrazol-4-yl)-2,5,11-triazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),3(7),9,12,14-pentaen-6-one

Drug info:

PubChemData

Smile

CC1=C([N+](=C(N1O)C(CC(=O)O)C2=CC=NC=C2)C)C

DOS

IR

Vibrations