Geometry & MOs

Info

ID:

192565

PubChem CID:

78286795

Reduced:

O3N4C22H33 (1)

Stoich.:

A3B4C22D33 (1)

Weight, g/mol:

400.247441

ΔHf, kcal/mol:

-107.9

Dipole, Da:

9.83

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.753688

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-5-[2-(azocan-1-yl)acetyl]-1-benzyl-3-ethyl-1,3-diazinane-2,4-dione

Drug info:

PubChemData

Smile

CCN1C(=O)C(C(N(C1=O)CC2=CC=CC=C2)N)C(=O)C[NH+]3CCCCCCC3

DOS

IR

Vibrations