Geometry & MOs

Info

ID:	175986
PubChem CID:	75978513
Reduced:	ClSO3N5C21H25 (1)
Stoich.:	ABC3D5E21F25 (1)
Weight, g/mol:	355.224635
ΔH_f, kcal/mol:	-18.78
Dipole, Da:	7.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758002
Charge, e:	1

Chem-info

IUPAC name:

[3-[[(1-tert-butyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)amino]methyl]phenyl]methyl-dimethylazanium

Drug info:

PubChemData

Smile

CC(C1=CC(=CC=C1)S(=O)(=O)N)[NH+](C)CC(=O)NC2=CC=NN2CC3=CC=CC=C3Cl

DOS

IR

Vibrations