Geometry & MOs

Info

ID:	85738
PubChem CID:	49878637
Reduced:	BrSN2O7C24H27 (1)
Stoich.:	ABC2D7E24F27 (1)
Weight, g/mol:	329.185175
ΔH_f, kcal/mol:	-236.82
Dipole, Da:	9.17
IP(EA), eV:	-8.47(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-cyclopentyl-2-(4-oxo-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-3-yl)acetamide

Drug info:

PubChemData

Smile

CC(=O)N1CCC2=C1C(=CC(=C2)Br)S(=O)(=O)N3CCC4=CC(=C(C=C4C3CC(=O)OC)OC)OC

DOS

IR

Vibrations