Geometry & MOs

Info

ID:	193341
PubChem CID:	78378371
Reduced:	O3N4H9C13 (1)
Stoich.:	A3B4C9D13 (1)
Weight, g/mol:	548.245727
ΔH_f, kcal/mol:	85.78
Dipole, Da:	9.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.274026
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-(3,4-dimethylphenyl)-N,N-diethyl-5-methyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)NN=C([N+]2=O)C3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations