Geometry & MOs

Info

ID:	303888
PubChem CID:	124490683
Reduced:	NO3C12H19 (1)
Stoich.:	AB3C12D19 (1)
Weight, g/mol:	220.073559
ΔH_f, kcal/mol:	-107.47
Dipole, Da:	4.74
IP(EA), eV:	-9.98(0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S)-2-oxo-4,5-dihydro-3H-1-benzoxepin-3-yl] acetate

Drug info:

PubChemData

Smile

C[C@]1\2CC[C@H]([C@@]1(C)CCC(=O)O)C/C2=N/O

DOS

IR

Vibrations