Geometry & MOs

Info

ID:	224445
PubChem CID:	85342911
Reduced:	NSO6C24H29 (1)
Stoich.:	ABC6D24E29 (1)
Weight, g/mol:	459.262088
ΔH_f, kcal/mol:	-177.72
Dipole, Da:	4.21
IP(EA), eV:	-9.12(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 1-butyl-4-(furan-2-ylmethylidene)-7-(methoxymethoxy)-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C(CCC1=CC=CC=C1)(CC2C(S2)CON3C=CC=CC3=O)C(=O)OCC

DOS

IR

Vibrations