Geometry & MOs

Info

ID:

187299

PubChem CID:

77556447

Reduced:

NaSN4O5C20H20 (1)

Stoich.:

ABC4D5E20F20 (1)

Weight, g/mol:

429.123266

ΔHf, kcal/mol:

-70.15

Dipole, Da:

26.93

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.972454

Charge, e:

 1

Chem-info

IUPAC name:

6-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]-3-methyl-2,4-dioxo-1-propan-2-yl-4aH-thieno[2,3-d]pyrimidin-1-ium-5-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)[N+]1=C2C(C(=C(S2)CN3C4=CC=CC=C4N=C3CO)C(=O)[O-])C(=O)N(C1=O)C.[Na+]

DOS

IR

Vibrations