Geometry & MOs

Info

ID:	161141
PubChem CID:	57390872
Reduced:	Cl3N3O4H26C27 (1)
Stoich.:	A3B3C4D26E27 (1)
Weight, g/mol:	531.153654
ΔH_f, kcal/mol:	-111.79
Dipole, Da:	6.17
IP(EA), eV:	-8.88(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-N-[(2-chlorophenyl)methyl]-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)Cl)OCCOC2=CC=C(C=C2)N3[C@H](CNCC3=O)C(=O)NCC4=CC=CC=C4Cl)Cl

DOS

IR

Vibrations