Geometry & MOs

Info

ID:

193618

PubChem CID:

78413754

Reduced:

BrO2N5C18H19 (1)

Stoich.:

AB2C5D18E19 (1)

Weight, g/mol:

390.113306

ΔHf, kcal/mol:

5.91

Dipole, Da:

4.28

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.842379

Charge, e:

 1

Chem-info

IUPAC name:

6-[(2-chloro-6-fluorophenyl)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=CC=C(C=C4)Br)C

DOS

IR

Vibrations