Geometry & MOs

Info

ID:	435282
PubChem CID:	135187734
Reduced:	SN2O3C11H12 (1)
Stoich.:	AB2C3D11E12 (1)
Weight, g/mol:	369.147727
ΔH_f, kcal/mol:	-92.41
Dipole, Da:	3.95
IP(EA), eV:	-9.63(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8aR)-5,5-dimethyl-1,6-dioxo-8a-phenyl-2-pyridin-4-yl-3H-isoquinoline-7-carbonitrile

Drug info:

PubChemData

Smile

CC(C)C1=CC(=O)NC(=C1C#N)SCC(=O)O

DOS

IR

Vibrations