Geometry & MOs

Info

ID:

192950

PubChem CID:

78326611

Reduced:

SN4O4C29H30 (1)

Stoich.:

AB4C4D29E30 (1)

Weight, g/mol:

449.142956

ΔHf, kcal/mol:

-47.49

Dipole, Da:

11.33

IP(EA), eV:

 -9.3(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

6-amino-5-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)-5H-pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CC1=NC(=C(C=C1)C(=O)NCCSCC2=CC=CO2)C3CCN(CC3)C(=O)C4=CC(=O)N=C5C4C=CC=C5

DOS

IR

Vibrations