Geometry & MOs

Info

ID:

80071

PubChem CID:

49832667

Reduced:

SN6O9C36H42 (1)

Stoich.:

AB6C9D36E42 (1)

Weight, g/mol:

523.211648

ΔHf, kcal/mol:

-274.04

Dipole, Da:

2.33

IP(EA), eV:

 -9.22(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-[1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate

Drug info:

PubChemData

Smile

C1CC/C=C\[C@@H]2CC2(NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@H](CC1)NC(=O)OCCOC5=CC=CC(=C5)C6=NC(=CC=C6)C(=O)N4)C(=O)NS(=O)(=O)C7CC7

DOS

IR

Vibrations