Geometry & MOs

Info

ID:	71728
PubChem CID:	48415271
Reduced:	SO2N3C21H23 (1)
Stoich.:	AB2C3D21E23 (1)
Weight, g/mol:	407.182062
ΔH_f, kcal/mol:	22.97
Dipole, Da:	2.85
IP(EA), eV:	-8.91(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-but-3-ynylpiperazine-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC=C(C=C2)CNC(=O)C3=CC=CS3

DOS

IR

Vibrations