Geometry & MOs

Info

ID:	369590
PubChem CID:	127334836
Reduced:	O2N6C17H22 (1)
Stoich.:	A2B6C17D22 (1)
Weight, g/mol:	398.268176
ΔH_f, kcal/mol:	38.28
Dipole, Da:	3.84
IP(EA), eV:	-9.14(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-adamantyl)-1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=NC=NC=C1C(=O)N2CCCN(CC2)CC3=NOC(=N3)C4CC4

DOS

IR

Vibrations