Geometry & MOs

Info

ID:

168820

PubChem CID:

75022887

Reduced:

SN3O4C27H36 (1)

Stoich.:

AB3C4D27E36 (1)

Weight, g/mol:

619.308931

ΔHf, kcal/mol:

-134.64

Dipole, Da:

10.86

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755253

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C(=O)NC(CCCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CS(=O)(=O)C4=CC=CC=C34)[NH3+]

DOS

IR

Vibrations