Geometry & MOs

Info

ID:	192135
PubChem CID:	78233116
Reduced:	ClSN2O3C26H29 (1)
Stoich.:	ABC2D3E26F29 (1)
Weight, g/mol:	472.125492
ΔH_f, kcal/mol:	-94.94
Dipole, Da:	5.11
IP(EA), eV:	-9.04(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-(2-fluorophenyl)-2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1CC(C2CC(C(=O)NC2C1)CN(CC3=CC=CO3)C(=O)C4=C(C5=CC=CC=C5S4)Cl)C

DOS

IR

Vibrations