Geometry & MOs

Info

ID:	174259
PubChem CID:	75745995
Reduced:	SN3C19H26 (1)
Stoich.:	AB3C19D26 (1)
Weight, g/mol:	335.249867
ΔH_f, kcal/mol:	78.21
Dipole, Da:	1.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754225
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(cyclohexylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-4-ium-2-yl]ethanol

Drug info:

PubChemData

Smile

C1CC[NH+](C1)C2CCCN(C2)CC3=NC(=CS3)C4=CC=CC=C4

DOS

IR

Vibrations