Geometry & MOs

Info

ID:	151230
PubChem CID:	53790930
Reduced:	NSO3C20H35 (1)
Stoich.:	ABC3D20E35 (1)
Weight, g/mol:	536.3017
ΔH_f, kcal/mol:	-122.1
Dipole, Da:	7.64
IP(EA), eV:	-8.67(0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 7-(4-chlorobenzoyl)oxy-8-(2-hydroxycyclononyl)-5-methyl-1,5-diazonane-1-carboxylate

Drug info:

PubChemData

Smile

CCCSC[C@H]1[C@H]2CC[C@@H]([C@H]1CC=CCCC(C)(C)C(=O)N(C)O)O2

DOS

IR

Vibrations