Geometry & MOs

Info

ID:	149412
PubChem CID:	53789085
Reduced:	O3C17H18 (1)
Stoich.:	A3B17C18 (1)
Weight, g/mol:	412.252606
ΔH_f, kcal/mol:	-99.41
Dipole, Da:	6.41
IP(EA), eV:	-9.23(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-tert-butylphenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCC1=C(C=CC(=C1)C(=O)C2=CC(=C(C=C2)O)CC)O

DOS

IR

Vibrations