Geometry & MOs

Info

ID:	82858
PubChem CID:	49856698
Reduced:	OPSiC30H42 (1)
Stoich.:	ABCD30E42 (1)
Weight, g/mol:	327.20591
ΔH_f, kcal/mol:	-51.18
Dipole, Da:	7.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.945647
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)[Si](C(C)C)(C(C)C)OCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations