Geometry & MOs

Info

ID:	356589
PubChem CID:	127291815
Reduced:	ON2C11H13 (2)
Stoich.:	AB2C11D13 (2)
Weight, g/mol:	396.216141
ΔH_f, kcal/mol:	-4.83
Dipole, Da:	4.52
IP(EA), eV:	-9.02(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-oxo-2-[4-[(5-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]ethyl]azepan-2-one

Drug info:

PubChemData

Smile

C1CCC(CC1)(C#N)C(=O)N2CCN(CC2)CC3=NC=C(O3)C4=CC=CC=C4

DOS

IR

Vibrations