Geometry & MOs

Info

ID:	417294
PubChem CID:	135091955
Reduced:	ON4C18H20 (1)
Stoich.:	AB4C18D20 (1)
Weight, g/mol:	350.174276
ΔH_f, kcal/mol:	29.86
Dipole, Da:	4.55
IP(EA), eV:	-8.99(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-methoxy-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]

Drug info:

PubChemData

Smile

CC1=CC(=C(N=C1C)N[C@@H]2COC[C@H]2CC3=CC=NC=C3)C#N

DOS

IR

Vibrations