Geometry & MOs

Info

ID:	294556
PubChem CID:	117470286
Reduced:	NO2H3C4 (3)
Stoich.:	AB2C3D4 (3)
Weight, g/mol:	291.074287
ΔH_f, kcal/mol:	-96.9
Dipole, Da:	5.04
IP(EA), eV:	-10.51(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-oxazole-5-carboxylic acid

Drug info:

PubChemData

Smile

COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C2=NNC(=C2)C(=O)O

DOS

IR

Vibrations