Geometry & MOs

Info

ID:	435267
PubChem CID:	135187320
Reduced:	O2N3C19H21 (1)
Stoich.:	A2B3C19D21 (1)
Weight, g/mol:	360.183778
ΔH_f, kcal/mol:	-14.89
Dipole, Da:	4.48
IP(EA), eV:	-9.95(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8aS)-2-cyclopentyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-3H-isoquinoline-7-carbonitrile

Drug info:

PubChemData

Smile

C[C@@]12CN(CC[C@H]1C(C(=O)C(=C2)C#N)(C)C)C(=O)C3=CN=CC=C3

DOS

IR

Vibrations