Geometry & MOs

Info

ID:	182429
PubChem CID:	76888582
Reduced:	N4O4C20H27 (1)
Stoich.:	A4B4C20D27 (1)
Weight, g/mol:	398.175419
ΔH_f, kcal/mol:	-137.4
Dipole, Da:	4.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754838
Charge, e:	0

Chem-info

IUPAC name:

[3-(4-fluorophenyl)pyrazolidin-4-yl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CN1C(=O)C(C(=[N+](C1=O)CC2=CC=CC=C2)N)C(=O)CN3CCC(CC3)CO

DOS

IR

Vibrations