Geometry & MOs

Info

ID:	343519
PubChem CID:	127266692
Reduced:	OSN5C16H17 (1)
Stoich.:	ABC5D16E17 (1)
Weight, g/mol:	349.165108
ΔH_f, kcal/mol:	54.14
Dipole, Da:	2.97
IP(EA), eV:	-8.4(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[methyl-[1-(1-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrrolidin-3-yl]amino]benzonitrile

Drug info:

PubChemData

Smile

CN1C=CN=C(C1=O)NCCCC2=NC(=CS2)C3=CC=CC=N3

DOS

IR

Vibrations