Geometry & MOs

Info

ID:	175127
PubChem CID:	75859066
Reduced:	ClSN3O3C18H23 (1)
Stoich.:	ABC3D3E18F23 (1)
Weight, g/mol:	398.141749
ΔH_f, kcal/mol:	-53.13
Dipole, Da:	3.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.046509
Charge, e:	1

Chem-info

IUPAC name:

(3-butyl-7-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium

Drug info:

PubChemData

Smile

CC(C(=O)N1CCN(CC1)C(=O)C2=CC=CO2)[NH+](C)CC3=CC=C(S3)Cl

DOS

IR

Vibrations