Geometry & MOs

Info

ID:	192957
PubChem CID:	78329135
Reduced:	ClO2N6C19H20 (1)
Stoich.:	AB2C6D19E20 (1)
Weight, g/mol:	437.24269
ΔH_f, kcal/mol:	15.76
Dipole, Da:	3.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.870753
Charge, e:	0

Chem-info

IUPAC name:

2-(3-benzyl-7-ethyl-2,6-dioxo-4,5-dihydropurin-1-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=NN1C2=[N+](C3C(=N2)N(C(=O)N(C3=O)C)C)CC4=CC=C(C=C4)Cl)C

DOS

IR

Vibrations