Geometry & MOs

Info

ID:	193619
PubChem CID:	78413755
Reduced:	ClFO2N5C18H18 (1)
Stoich.:	ABC2D5E18F18 (1)
Weight, g/mol:	406.083755
ΔH_f, kcal/mol:	-50.73
Dipole, Da:	4.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.842644
Charge, e:	1

Chem-info

IUPAC name:

6-[(3,4-dichlorophenyl)methyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-4-ium-1,3-dione

Drug info:

PubChemData

Smile

CC1=C(N2C3C(=[N+](C(=O)N(C3=O)C)C)N=C2N1CC4=C(C=CC=C4Cl)F)C

DOS

IR

Vibrations