Geometry & MOs

Info

ID:	32304
PubChem CID:	6436419
Reduced:	SO3N5C16H16 (1)
Stoich.:	AB3C5D16E16 (1)
Weight, g/mol:	262.105253
ΔH_f, kcal/mol:	65.53
Dipole, Da:	9.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.128994
Charge, e:	0

Chem-info

IUPAC name:

4-O-ethyl 1-O-(2-hydroxypropyl) (E)-2-(2-hydroxyethoxy)but-2-enedioate

Drug info:

PubChemData

Smile

C[N+]1=C(SC2=C1C=CC(=C2)OC)/N=N/N(C)C3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations