Geometry & MOs

Info

ID:	216082
PubChem CID:	85085684
Reduced:	ClO4C9H15 (1)
Stoich.:	AB4C9D15 (1)
Weight, g/mol:	231.137162
ΔH_f, kcal/mol:	-202.67
Dipole, Da:	1.77
IP(EA), eV:	-10.47(0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-pyridin-4-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

Drug info:

PubChemData

Smile

CC(C1C(CC(O1)OC)Cl)C(=O)OC

DOS

IR

Vibrations