Geometry & MOs

Info

ID:

334879

PubChem CID:

127253685

Reduced:

ClN3O5C28H30 (1)

Stoich.:

AB3C5D28E30 (1)

Weight, g/mol:

457.200156

ΔHf, kcal/mol:

-137.11

Dipole, Da:

4.64

IP(EA), eV:

 -8.85(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-acetyl-8-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-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

CC[C@H](C)[C@@H](C1=NC2=CC=CC=C2N1)NC3=CC(=O)[C@@]4([C@@H](C3)C)C(=O)C5=C(O4)C(=C(C=C5OC)OC)Cl

DOS

IR

Vibrations