Geometry & MOs

Info

ID:	436203
PubChem CID:	135194834
Reduced:	PO2N3C18H20 (1)
Stoich.:	AB2C3D18E20 (1)
Weight, g/mol:	324.113998
ΔH_f, kcal/mol:	64.79
Dipole, Da:	9.72
IP(EA), eV:	-8.48(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8aS)-1-imino-5,5-dimethyl-6-oxo-8a-phosphanyl-2-pyridin-3-yl-3H-isoquinoline-7-carbonitrile

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]2CCN(C(=N)[C@@]2(C=C(C1=O)C#N)P)C3=CC=C(C=C3)OC

DOS

IR

Vibrations