Geometry & MOs

Info

ID:

176910

PubChem CID:

76111550

Reduced:

O4N5C21H22 (1)

Stoich.:

A4B5C21D22 (1)

Weight, g/mol:

640.521931

ΔHf, kcal/mol:

-89.09

Dipole, Da:

5.93

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.981158

Charge, e:

 0

Chem-info

IUPAC name:

2-methyl-1-[4-[2-(6-octadecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one

Drug info:

PubChemData

Smile

CNC(=O)C1=CC=CC=C1[N+]2=C3C(C=CC=N3)C(=O)N(C2=O)CC4CC(=O)CCN4

DOS

IR

Vibrations