Geometry & MOs

Info

ID:

170851

PubChem CID:

75285939

Reduced:

S2O3N4C25H27 (1)

Stoich.:

A2B3C4D25E27 (1)

Weight, g/mol:

392.110259

ΔHf, kcal/mol:

-41.15

Dipole, Da:

2.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.918275

Charge, e:

 1

Chem-info

IUPAC name:

N-tert-butyl-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=CC=CC=C2)C(=O)C[N+]3=C4C=CSC4C(=O)N(C3=O)CCC5=CC=CS5

DOS

IR

Vibrations