Geometry & MOs

Info

ID:	82957
PubChem CID:	49856884
Reduced:	NSO3C11H15 (1)
Stoich.:	ABC3D11E15 (1)
Weight, g/mol:	393.216475
ΔH_f, kcal/mol:	-95.37
Dipole, Da:	6.95
IP(EA), eV:	-9.75(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)NCC(C=C)O

DOS

IR

Vibrations