Geometry & MOs

Info

ID:	50617
PubChem CID:	12013175
Reduced:	SO4N6C22H30 (1)
Stoich.:	AB4C6D22E30 (1)
Weight, g/mol:	488.220575
ΔH_f, kcal/mol:	-76.97
Dipole, Da:	5.15
IP(EA), eV:	-8.98(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[4-methoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-methyl-3-(2-methylpropyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCN1C2=NC(=NC(=O)C2=C(N1)C(C)C)CC3=CC(=C(C=C3)OC)S(=O)(=O)N4CCNCC4

DOS

IR

Vibrations