Geometry & MOs

Info

ID:	299203
PubChem CID:	117679160
Reduced:	BrSN3O3C12H12 (1)
Stoich.:	ABC3D3E12F12 (1)
Weight, g/mol:	450.210342
ΔH_f, kcal/mol:	-49.16
Dipole, Da:	6.84
IP(EA), eV:	-9.61(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[2-tert-butyl-9-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]purin-6-yl]pyrrolidin-3-yl]acetamide

Drug info:

PubChemData

Smile

CN(NC(=O)C1=CC2=C(C=NC=C2C=C1)Br)S(=O)(=O)C

DOS

IR

Vibrations