Geometry & MOs

Info

ID:

185377

PubChem CID:

77291712

Reduced:

SN3O14C42H44 (1)

Stoich.:

AB3C14D42E44 (1)

Weight, g/mol:

479.153118

ΔHf, kcal/mol:

-356.57

Dipole, Da:

3.71

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.771864

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[bis(4-chlorophenyl)methyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C[N+](C(=O)NC1=O)(C2CC(C(O2)CO)O)C3CC(C(O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)(O)S(=O)(=O)C7=CC=CC=C7[N+](=O)[O-]

DOS

IR

Vibrations