Geometry & MOs

Info

ID:	195562
PubChem CID:	78701470
Reduced:	ON3C16H24 (1)
Stoich.:	AB3C16D24 (1)
Weight, g/mol:	412.158055
ΔH_f, kcal/mol:	15.67
Dipole, Da:	2.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755642
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]piperidine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1CC1)[NH+]2CCN(CC2)C3=CC=CC=C3

DOS

IR

Vibrations