Geometry & MOs

Info

ID:	82860
PubChem CID:	49856701
Reduced:	ON6C18H24 (1)
Stoich.:	AB6C18D24 (1)
Weight, g/mol:	326.185509
ΔH_f, kcal/mol:	24.97
Dipole, Da:	4.34
IP(EA), eV:	-8.23(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

Drug info:

PubChemData

Smile

C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)C(C)(C)C#N

DOS

IR

Vibrations