Geometry & MOs

Info

ID:	187177
PubChem CID:	77539606
Reduced:	N2F3O3C17H21 (1)
Stoich.:	A2B3C3D17E21 (1)
Weight, g/mol:	533.268985
ΔH_f, kcal/mol:	-276.86
Dipole, Da:	5.61
IP(EA), eV:	-9.09(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-tert-butyl-4-[[4-[[2-(4-fluorophenoxy)benzoyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid

Drug info:

PubChemData

Smile

CCC1=CC2=C(C(=C1)C)C(=O)N3CCNCC3C2.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations