Geometry & MOs

Info

ID:

334042

PubChem CID:

127252594

Reduced:

N3O6C29H33 (1)

Stoich.:

A3B6C29D33 (1)

Weight, g/mol:

401.137556

ΔHf, kcal/mol:

-181.77

Dipole, Da:

4.32

IP(EA), eV:

 -8.69(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-acetyl-8-(1,3-benzodioxol-5-yl)-11-methyl-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=CC(=O)C(=C(O1)C(CC(=O)NCCC2=NC3=CC=CC=C3N2CC(C)C)C4=CC(=C(C=C4)O)OC)O

DOS

IR

Vibrations