Geometry & MOs

Info

ID:	133516
PubChem CID:	51538655
Reduced:	SN2O2C22H35 (1)
Stoich.:	AB2C2D22E35 (1)
Weight, g/mol:	512.271331
ΔH_f, kcal/mol:	-45.21
Dipole, Da:	3.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757238
Charge, e:	1

Chem-info

IUPAC name:

[3-[2-[4-(3-fluorobenzoyl)piperazin-1-yl]ethoxy]phenyl]methyl-methyl-(naphthalen-1-ylmethyl)azanium

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1OC)CN2CCC[C@@]3(C2)CC[NH+](C3)C4CCSCC4

DOS

IR

Vibrations