Geometry & MOs

Info

ID:	143886
PubChem CID:	53274763
Reduced:	O3N4C15H21 (1)
Stoich.:	A3B4C15D21 (1)
Weight, g/mol:	334.164105
ΔH_f, kcal/mol:	-25.69
Dipole, Da:	6.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.786694
Charge, e:	0

Chem-info

IUPAC name:

(1Z)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylaminomethyl)oxadiazol-3-ium-5-yl]ethanimidate

Drug info:

PubChemData

Smile

CC(=O)NC1=C([N+](=NO1)CCC2=CC=CC=C2OC)CNC

DOS

IR

Vibrations