Geometry & MOs

Info

ID:	442285
PubChem CID:	135251014
Reduced:	N7C20H21 (1)
Stoich.:	A7B20C21 (1)
Weight, g/mol:	359.185844
ΔH_f, kcal/mol:	117.47
Dipole, Da:	3.82
IP(EA), eV:	-8.83(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(3aR)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-4-methylpyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC(=CN=C1N2CC3CCN(CC3C2)C4=NC=NC5=C4C=CN5)C#N

DOS

IR

Vibrations