Geometry & MOs

Info

ID:	149710
PubChem CID:	53789385
Reduced:	N5O11C32H37 (1)
Stoich.:	A5B11C32D37 (1)
Weight, g/mol:	114.031694
ΔH_f, kcal/mol:	-223.7
Dipole, Da:	8.8
IP(EA), eV:	-9.58(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,4-dihydrodioxepin-7-one

Drug info:

PubChemData

Smile

CC1=NC(=C(C(C1C(=O)OC(C)C)C2=C(C=CC(=C2)[N+](=O)[O-])OCCCCNCC(COC3=CC=CC=C3[N+](=O)[O-])O)C(=O)OC)C#N

DOS

IR

Vibrations