Geometry & MOs

Info

ID:	133518
PubChem CID:	51538694
Reduced:	N4O5C22H35 (1)
Stoich.:	A4B5C22D35 (1)
Weight, g/mol:	503.318615
ΔH_f, kcal/mol:	-161.4
Dipole, Da:	1.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756656
Charge, e:	1

Chem-info

IUPAC name:

[(3S,4R)-3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1-(naphthalen-2-ylmethyl)piperidin-4-yl]-dimethylazanium

Drug info:

PubChemData

Smile

COCCN1CCN(CC1)C(=O)C[C@@H]2C(=O)NCC[NH+]2CC3=CC(=CC(=C3)OC)OC

DOS

IR

Vibrations