Geometry & MOs

Info

ID:	314821
PubChem CID:	126623493
Reduced:	ON4H12C13 (1)
Stoich.:	AB4C12D13 (1)
Weight, g/mol:	259.141973
ΔH_f, kcal/mol:	46.84
Dipole, Da:	2.94
IP(EA), eV:	-9.13(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-O-tert-butyl 3-O-methyl (3S)-1,4-oxazepane-3,4-dicarboxylate

Drug info:

PubChemData

Smile

CC1=NC=C(C=N1)C2=C(C=C3C(=C2)C=NN3)CO

DOS

IR

Vibrations