Geometry & MOs

Info

ID:	219526
PubChem CID:	85149099
Reduced:	ClSO4N8C24H27 (1)
Stoich.:	ABC4D8E24F27 (1)
Weight, g/mol:	558.161129
ΔH_f, kcal/mol:	-50.71
Dipole, Da:	1.26
IP(EA), eV:	-9.26(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-ium-8-yl]methyl]-N-phenylbenzenesulfonamide

Drug info:

PubChemData

Smile

CC1=NOC(=N1)C2CCC(C(C2)NC(=O)C3=NC4=C(S3)CN(CC4)C)NC(=O)C(=O)NC5=NC=C(C=C5)Cl

DOS

IR

Vibrations