Geometry & MOs

Info

ID:	169528
PubChem CID:	75117624
Reduced:	N3O3C17H20 (1)
Stoich.:	A3B3C17D20 (1)
Weight, g/mol:	417.120382
ΔH_f, kcal/mol:	-56.11
Dipole, Da:	4.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755696
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C(=O)C2C(=[N+](C(=O)N(C2=O)C)C)CN3CC3

DOS

IR

Vibrations