Geometry & MOs

Info

ID:	192494
PubChem CID:	78275618
Reduced:	SO3N4H18C19 (1)
Stoich.:	AB3C4D18E19 (1)
Weight, g/mol:	452.150484
ΔH_f, kcal/mol:	18.9
Dipole, Da:	2.23
IP(EA), eV:	-8.55(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

6-amino-1-benzyl-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methyl-5H-pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=CC(N(N2)C(=O)CN3C=CSC3=N)C4=CC=CO4

DOS

IR

Vibrations