Geometry & MOs

Info

ID:	141178
PubChem CID:	52832215
Reduced:	N3O4C26H31 (1)
Stoich.:	A3B4C26D31 (1)
Weight, g/mol:	312.108562
ΔH_f, kcal/mol:	-124.87
Dipole, Da:	3.91
IP(EA), eV:	-9.38(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(cyanomethyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC[C@@H]1CCCCN1C(=O)C2=CC(=CC=C2)OCC3=CC=CC=C3C#N

DOS

IR

Vibrations