Geometry & MOs

Info

ID:

334027

PubChem CID:

127252579

Reduced:

N6O6C33H38 (1)

Stoich.:

A6B6C33D38 (1)

Weight, g/mol:

391.108754

ΔHf, kcal/mol:

-121.74

Dipole, Da:

10.97

IP(EA), eV:

 -8.81(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-acetyl-8-(4-chlorophenyl)-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](C(=O)NCCCC1=NN=C2N1C=CC=C2)NC3=CC=C4C(=CC3=O)[C@H](CCC5=CC(=C(C(=C54)OC)OC)OC)NC(=O)C

DOS

IR

Vibrations