Geometry & MOs

Info

ID:	404051
PubChem CID:	135064808
Reduced:	N2O5C10H13 (1)
Stoich.:	A2B5C10D13 (1)
Weight, g/mol:	248.079707
ΔH_f, kcal/mol:	-138.81
Dipole, Da:	0.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.849682
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-diazonio-3-ethoxy-1-[4-(hydroxymethyl)phenyl]-3-oxoprop-1-en-2-olate

Drug info:

PubChemData

Smile

CCOC(=O)/C=C/C(=C(/C(=O)OCC)\O)/[N+]#N

DOS

IR

Vibrations