Geometry & MOs

Info

ID:

166968

PubChem CID:

74758791

Reduced:

NO6H16C18 (1)

Stoich.:

AB6C16D18 (1)

Weight, g/mol:

472.198966

ΔHf, kcal/mol:

-149.84

Dipole, Da:

6.91

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.267627

Charge, e:

 2

Chem-info

IUPAC name:

2-[(2-chlorophenyl)methyl]-4,7-dimethyl-6-(3-morpholin-4-ium-4-ylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

Drug info:

PubChemData

Smile

CCOC(=O)C(=CC(=O)C1=CC=C(O1)C)NC2=CC=CC=C2C(=O)[O-]

DOS

IR

Vibrations