Geometry & MOs

Info

ID:	397839
PubChem CID:	135030825
Reduced:	FNO3C19H20 (1)
Stoich.:	ABC3D19E20 (1)
Weight, g/mol:	289.18305
ΔH_f, kcal/mol:	-111.94
Dipole, Da:	3.12
IP(EA), eV:	-8.74(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-tert-butyl-1-[(4-methylphenyl)methyl]isoquinoline

Drug info:

PubChemData

Smile

CCN1[C@H]([C@H](C=C1C2=CC=C(C=C2)F)C(=O)OCC)C3=CC=CO3

DOS

IR

Vibrations