Geometry & MOs

Info

ID:

221961

PubChem CID:

85292982

Reduced:

N2O2H17C18 (1)

Stoich.:

A2B2C17D18 (1)

Weight, g/mol:

414.188983

ΔHf, kcal/mol:

29.91

Dipole, Da:

3.94

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.068823

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-4'-(2-hydroxyethylidene)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-oxolane]-3'-carboxylate

Drug info:

PubChemData

Smile

CCOC1=NC(=C[C]2[CH][CH][CH][CH]2)C(=O)N1CC3=CC=CC=C3

DOS

IR

Vibrations