Geometry & MOs

Info

ID:	166994
PubChem CID:	74763370
Reduced:	S2N3O4C23H27 (1)
Stoich.:	A2B3C4D23E27 (1)
Weight, g/mol:	390.191657
ΔH_f, kcal/mol:	-139.3
Dipole, Da:	4.58
IP(EA), eV:	-8.61(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[[8-(1H-indazol-5-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=CC(=C1)C2=CN(C(=O)C3=C2SC(=C3)CC4CCN(CC4)S(=O)(=O)C)C

DOS

IR

Vibrations