Geometry & MOs

Info

ID:	435265
PubChem CID:	135187197
Reduced:	OF2N2C16H22 (1)
Stoich.:	AB2C2D16E22 (1)
Weight, g/mol:	278.163043
ΔH_f, kcal/mol:	-115.75
Dipole, Da:	6.11
IP(EA), eV:	-9.55(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,8aR)-2-acetyl-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carboxamide

Drug info:

PubChemData

Smile

CC[C@@]12CN(CC[C@H]1C(C(=O)C(=C2)C#N)(C)C)CC(F)F

DOS

IR

Vibrations