Geometry & MOs

Info

ID:	141615
PubChem CID:	52903077
Reduced:	O3N5C23H32 (1)
Stoich.:	A3B5C23D32 (1)
Weight, g/mol:	399.114983
ΔH_f, kcal/mol:	-37.24
Dipole, Da:	3.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.064222
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[(3-fluorophenyl)methylimino]cyclobutane-1,2-dione

Drug info:

PubChemData

Smile

CC(=O)N1CC[N+](=C2C(=C(C2=O)O)NC[C@H](C3=CC=CC=C3)N4CCN(CC4)C)CC1

DOS

IR

Vibrations