Geometry & MOs

Info

ID:

180416

PubChem CID:

76629027

Reduced:

NSO5C60H81 (1)

Stoich.:

ABC5D60E81 (1)

Weight, g/mol:

480.217971

ΔHf, kcal/mol:

-201.02

Dipole, Da:

10.17

IP(EA), eV:

 -8.62(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-chloro-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-6-(cyclobutylmethoxy)-3,4-dihydroisoquinolin-1-one

Drug info:

PubChemData

Smile

CCCCCC1CCC(CC1)C2=CC=C(C=C2)OCC3=CC=C(C=C3)C(CCC=CCC(C)C#N)CC(C)C4=CC=C(C=C4)COC5=C(C=C(C=C5)C6CCC(CC6)CCCCC)S(=O)(=O)O

DOS

IR

Vibrations