Geometry & MOs

Info

ID:	437622
PubChem CID:	135226729
Reduced:	FO4N5C30H40 (1)
Stoich.:	AB4C5D30E40 (1)
Weight, g/mol:	165.15175
ΔH_f, kcal/mol:	-172.51
Dipole, Da:	1.99
IP(EA), eV:	-8.37(0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,8-dimethyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1[C@@H](C2CCC1C2)C(=O)N[C@@H](CC3=C(C=C(C=C3)N4CC5CCN(C5C4)C6COC6)F)C#N

DOS

IR

Vibrations