Geometry & MOs

Info

ID:	182520
PubChem CID:	76900475
Reduced:	ON6C15H18 (1)
Stoich.:	AB6C15D18 (1)
Weight, g/mol:	432.09094
ΔH_f, kcal/mol:	31.07
Dipole, Da:	3.2
IP(EA), eV:	-8.76(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3R,4R)-3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidine-1-carbonyl]-3-oxobutanenitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC2=NC(=C(N=N2)C(=O)N)NC3CCC3

DOS

IR

Vibrations