Geometry & MOs

Info

ID:	145446
PubChem CID:	53526297
Reduced:	O2N3H15C16 (1)
Stoich.:	A2B3C15D16 (1)
Weight, g/mol:	411.176976
ΔH_f, kcal/mol:	14.77
Dipole, Da:	3.06
IP(EA), eV:	-9.68(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

Drug info:

PubChemData

Smile

CC1=NC=C(C=C1)CNC(=O)CC2=NOC3=CC=CC=C32

DOS

IR

Vibrations