Geometry & MOs

Info

ID:

179589

PubChem CID:

76506135

Reduced:

N2F3O6C33H40 (1)

Stoich.:

A2B3C6D33E40 (1)

Weight, g/mol:

538.318201

ΔHf, kcal/mol:

-353.1

Dipole, Da:

6.51

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757286

Charge, e:

 1

Chem-info

IUPAC name:

N-[1-[[2-ethyl-1-(3-pyridin-2-ylphenyl)pyrrolidin-1-ium-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-isoquinoline-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)C[N+]1(CCC23C4C1CC5=C2C(C(C=C5)(NC(=O)C(=C(C6=CC=CC=C6)O)OC(F)(F)F)OC(=O)C)OC3CCC4)C

DOS

IR

Vibrations