Geometry & MOs

Info

ID:	84882
PubChem CID:	49870558
Reduced:	ON5C21H21 (1)
Stoich.:	AB5C21D21 (1)
Weight, g/mol:	397.165108
ΔH_f, kcal/mol:	88.6
Dipole, Da:	5.6
IP(EA), eV:	-8.74(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-1H-indole-5-carbonitrile

Drug info:

PubChemData

Smile

C1CC12CN(CCN2C(=O)C3CC4=CC=CC=C34)C5=NC=NC6=C5C=CN6

DOS

IR

Vibrations