Geometry & MOs

Info

ID:	442276
PubChem CID:	135250939
Reduced:	N5C15H21 (1)
Stoich.:	A5B15C21 (1)
Weight, g/mol:	359.185844
ΔH_f, kcal/mol:	46.07
Dipole, Da:	4.68
IP(EA), eV:	-8.35(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(3aR,7aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CC12CNCCC1CCN(C2)C3=NC=NC4=C3C=CN4

DOS

IR

Vibrations