Geometry & MOs

Info

ID:	84729
PubChem CID:	49869472
Reduced:	FON6H19C21 (1)
Stoich.:	ABC6D19E21 (1)
Weight, g/mol:	329.185175
ΔH_f, kcal/mol:	38.24
Dipole, Da:	4.16
IP(EA), eV:	-8.77(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (1R,5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

Drug info:

PubChemData

Smile

C1CC12CN(CCN2C(=O)C3=CC4=C(N3)C=CC(=C4)F)C5=NC=NC6=C5C=CN6

DOS

IR

Vibrations