Geometry & MOs

Info

ID:	298925
PubChem CID:	117664389
Reduced:	O2N5C24H25 (1)
Stoich.:	A2B5C24D25 (1)
Weight, g/mol:	329.185175
ΔH_f, kcal/mol:	61.5
Dipole, Da:	9.0
IP(EA), eV:	-8.77(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3aS,5R,7aR)-5-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone

Drug info:

PubChemData

Smile

CC(C)OC1=NC(=CN=C1)C2=CC3=C(C=C2)NC=C3C4=NC(=CC=C4)[N+]5(CCCC5)[O-]

DOS

IR

Vibrations