Geometry & MOs

Info

ID:	397470
PubChem CID:	135030255
Reduced:	O2N3H16C20 (1)
Stoich.:	A2B3C16D20 (1)
Weight, g/mol:	331.132077
ΔH_f, kcal/mol:	157.43
Dipole, Da:	5.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.940644
Charge, e:	0

Chem-info

IUPAC name:

1-[(5E)-5-benzylidene-1-(3-phenylprop-2-ynyl)-4H-imidazol-2-yl]-N-hydroxymethanimine oxide

Drug info:

PubChemData

Smile

C\1N=C(N(/C1=C/C2=CC=CC=C2)CC#CC3=CC=CC=C3)/C=[N+](\[O-])/[O-]

DOS

IR

Vibrations