Geometry & MOs

Info

ID:	82069
PubChem CID:	49855555
Reduced:	SO2N4C23H28 (1)
Stoich.:	AB2C4D23E28 (1)
Weight, g/mol:	358.211724
ΔH_f, kcal/mol:	-2.84
Dipole, Da:	6.64
IP(EA), eV:	-8.25(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@@H](C[C@@H]1N(C)C2=NC=NC3=C2C=CN3S(=O)(=O)C4=CC=CC=C4)C(=C)C

DOS

IR

Vibrations