Geometry & MOs

Info

ID:	380059
PubChem CID:	134964826
Reduced:	NO2C12H16 (1)
Stoich.:	AB2C12D16 (1)
Weight, g/mol:	410.195405
ΔH_f, kcal/mol:	-75.91
Dipole, Da:	2.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.958504
Charge, e:	0

Chem-info

IUPAC name:

(E,5R)-2-diazonio-6,6-dimethyl-5-[2-(1-methylimidazol-2-yl)-2-oxoethyl]-1-oxo-1-phenylmethoxyhept-2-en-3-olate

Drug info:

PubChemData

Smile

CC1(CC([N+]2=CC=CC=C12)CC(=O)O)C

DOS

IR

Vibrations