Geometry & MOs

Info

ID:	193078
PubChem CID:	78339067
Reduced:	N3O6C22H32 (1)
Stoich.:	A3B6C22D32 (1)
Weight, g/mol:	368.237625
ΔH_f, kcal/mol:	-277.34
Dipole, Da:	2.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756709
Charge, e:	0

Chem-info

IUPAC name:

1-(2,3-dimethylphenyl)-4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methyl]piperazine

Drug info:

PubChemData

Smile

CC(C)C[N+]1=C(C(C(=O)N(C1=O)C)C(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)O)N

DOS

IR

Vibrations