Geometry & MOs

Info

ID:	82781
PubChem CID:	49856512
Reduced:	ON5C20H29 (1)
Stoich.:	AB5C20D29 (1)
Weight, g/mol:	355.146681
ΔH_f, kcal/mol:	-17.04
Dipole, Da:	1.97
IP(EA), eV:	-8.47(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC4CCCC4

DOS

IR

Vibrations