Geometry & MOs

Info

ID:	85880
PubChem CID:	49879861
Reduced:	ClN2C12H14 (1)
Stoich.:	AB2C12D14 (1)
Weight, g/mol:	403.215231
ΔH_f, kcal/mol:	62.52
Dipole, Da:	4.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.174536
Charge, e:	-1

Chem-info

IUPAC name:

1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;chloride

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N=C(C=C(N2)C)C.[Cl-]

DOS

IR

Vibrations