Geometry & MOs

Info

ID:	399089
PubChem CID:	135037652
Reduced:	BrN2O4C12H13 (1)
Stoich.:	AB2C4D12E13 (1)
Weight, g/mol:	396.04337
ΔH_f, kcal/mol:	-149.96
Dipole, Da:	4.79
IP(EA), eV:	-9.95(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (4R,5R)-4-acetyloxy-5-formyl-1-iodocyclooctane-1-carboxylate

Drug info:

PubChemData

Smile

CN1C(=O)[C@H]2CC=C([C@H]([C@H]2C1=O)N3CCOC3=O)Br

DOS

IR

Vibrations