Geometry & MOs

Info

ID:	140248
PubChem CID:	52669647
Reduced:	SN4O6C18H29 (1)
Stoich.:	AB4C6D18E29 (1)
Weight, g/mol:	463.269573
ΔH_f, kcal/mol:	-147.06
Dipole, Da:	8.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754189
Charge, e:	0

Chem-info

IUPAC name:

6-[[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1C[NH+](CCC1O)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)N3CCOCC3

DOS

IR

Vibrations