Geometry & MOs

Info

ID:	379559
PubChem CID:	134444566
Reduced:	NSO2C12H21 (1)
Stoich.:	ABC2D12E21 (1)
Weight, g/mol:	565.387957
ΔH_f, kcal/mol:	-84.25
Dipole, Da:	2.15
IP(EA), eV:	-9.15(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[3-[(1S,5S,6R)-9-[(3S,4S)-5-ethyl-3,4,7-trimethylcyclooctyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,4-dioxoquinazolin-1-yl]acetate

Drug info:

PubChemData

Smile

CC(C)C[C@H](C(=O)C=S)NC(=O)C(C)(C)C

DOS

IR

Vibrations