Geometry & MOs

Info

ID:	62966
PubChem CID:	26737821
Reduced:	N3O3C22H29 (1)
Stoich.:	A3B3C22D29 (1)
Weight, g/mol:	445.183541
ΔH_f, kcal/mol:	-115.74
Dipole, Da:	4.19
IP(EA), eV:	-8.64(0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone

Drug info:

PubChemData

Smile

CCC1=C(C(=C(N1)C(=O)N2CCN(CC2)C3=CC=CC(=C3C)C)C)C(=O)OC

DOS

IR

Vibrations