Geometry & MOs

Info

ID:

181223

PubChem CID:

76718121

Reduced:

O2N4H41C47 (1)

Stoich.:

A2B4C41D47 (1)

Weight, g/mol:

241.204179

ΔHf, kcal/mol:

103.37

Dipole, Da:

5.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.669642

Charge, e:

 0

Chem-info

IUPAC name:

3-methoxy-2-methyl-1-[2-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one

Drug info:

PubChemData

Smile

CC(=O)C[N+]1=CC=C(C=C1)C(=CC=C(C2=CC3=C(C=C2)N(CC3)C4=CC=CC=C4)C5=CC6=C(C=C5)N(CC6)C7=CC=CC=C7)C(=O)NC8=CC=CC=C8

DOS

IR

Vibrations