Geometry & MOs

Info

ID:	435264
PubChem CID:	135187180
Reduced:	NOC13H23 (2)
Stoich.:	ABC13D23 (2)
Weight, g/mol:	296.17002
ΔH_f, kcal/mol:	-133.95
Dipole, Da:	5.77
IP(EA), eV:	-8.78(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,8aS)-2-(2,2-difluoroethyl)-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)O.CN1CCC[C@H]1C2=CN=CC=C2

DOS

IR

Vibrations