Geometry & MOs

Info

ID:	192515
PubChem CID:	78279453
Reduced:	NO3C22H23 (1)
Stoich.:	AB3C22D23 (1)
Weight, g/mol:	314.038157
ΔH_f, kcal/mol:	-101.26
Dipole, Da:	4.96
IP(EA), eV:	-9.07(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-amino-1,3-dimethyl-5-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-5H-pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

C1CCC2C(C1)C(CC(=O)N2)C(=O)OC3=CC=C(C=C3)C4=CC=CC=C4

DOS

IR

Vibrations