Geometry & MOs

Info

ID:

334155

PubChem CID:

127252707

Reduced:

ClN6O6H23C25 (1)

Stoich.:

AB6C6D23E25 (1)

Weight, g/mol:

431.148121

ΔHf, kcal/mol:

-94.46

Dipole, Da:

9.07

IP(EA), eV:

 -8.9(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-acetyl-8-(7-methoxy-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

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NC4=CC=CC=C4C5=NN(N=N5)CC(=O)N

DOS

IR

Vibrations