Geometry & MOs

Info

ID:	444497
PubChem CID:	135262634
Reduced:	IO2N3C11H16 (1)
Stoich.:	AB2C3D11E16 (1)
Weight, g/mol:	487.305959
ΔH_f, kcal/mol:	-42.78
Dipole, Da:	3.34
IP(EA), eV:	-9.3(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylpyrimidin-4-yl]-5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazole

Drug info:

PubChemData

Smile

CC1COC(CN1C2=CC(=NC(=N2)C)I)CO

DOS

IR

Vibrations