Geometry & MOs

Info

ID:

430478

PubChem CID:

135170542

Reduced:

S2N3O6C38H46 (1)

Stoich.:

A2B3C6D38E46 (1)

Weight, g/mol:

213.100108

ΔHf, kcal/mol:

-176.24

Dipole, Da:

1.37

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.488481

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) carbonate

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2[N+](=C1/C=C/C(=C/C=C\3/C(C4=CC=CC=C4N3CCCS(=O)(=O)O)(C)C)/C5=CC=C(C=C5)CN)CCCS(=O)(=O)O)C

DOS

IR

Vibrations