Geometry & MOs

Info

ID:	139104
PubChem CID:	52472811
Reduced:	N3O3C26H38 (1)
Stoich.:	A3B3C26D38 (1)
Weight, g/mol:	437.24269
ΔH_f, kcal/mol:	-82.24
Dipole, Da:	3.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.094630
Charge, e:	0

Chem-info

IUPAC name:

N-butyl-1-(imidazole-1-carbonyl)-4-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)CC(=O)N[C@H]([C@H]1CCC[NH+](C1)CC2=C(C=CC(=C2)COC)OC)C3=CC=CC=N3

DOS

IR

Vibrations