Geometry & MOs

Info

ID:	162279
PubChem CID:	57394170
Reduced:	SN2O2C32H41 (1)
Stoich.:	AB2C2D32E41 (1)
Weight, g/mol:	493.227789
ΔH_f, kcal/mol:	-20.95
Dipole, Da:	1.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755663
Charge, e:	0

Chem-info

IUPAC name:

5-ethyl-1-[(4-fluorophenyl)methyl]-7,7-dimethyl-2-(4-phenylphenyl)-8H-imidazo[2,1-b]purin-4-one

Drug info:

PubChemData

Smile

C[C@](C1=CC=CC=C1)(C(=O)O[C@H]2C[N+]3(CCC2CC3)CCCC4=CC5=CC=CC=C5S4)N6CCCCC6

DOS

IR

Vibrations