Geometry & MOs

Info

ID:	243607
PubChem CID:	99233340
Reduced:	O2N3C22H23 (1)
Stoich.:	A2B3C22D23 (1)
Weight, g/mol:	400.16322
ΔH_f, kcal/mol:	-31.87
Dipole, Da:	3.92
IP(EA), eV:	-9.27(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC(C)[C@@H]1CCCN1C(=O)C2=CC=C(C=C2)N3C=NC4=CC=CC=C4C3=O

DOS

IR

Vibrations