Geometry & MOs

Info

ID:	138877
PubChem CID:	52438336
Reduced:	NO3C14H28 (1)
Stoich.:	AB3C14D28 (1)
Weight, g/mol:	354.17102
ΔH_f, kcal/mol:	-133.86
Dipole, Da:	2.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754649
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol

Drug info:

PubChemData

Smile

C[C@H]1CCCC[NH+]1C[C@@H](COC[C@@H]2CCCO2)O

DOS

IR

Vibrations