Geometry & MOs

Info

ID:	141606
PubChem CID:	52901331
Reduced:	O3N4C22H25 (1)
Stoich.:	A3B4C22D25 (1)
Weight, g/mol:	409.163771
ΔH_f, kcal/mol:	-0.79
Dipole, Da:	23.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.919945
Charge, e:	0

Chem-info

IUPAC name:

7,8-dimethoxy-2-[2-oxo-2-[(2S)-2-phenylmorpholin-4-yl]ethyl]phthalazin-1-one

Drug info:

PubChemData

Smile

C1C[NH+](CCC1NC(=O)CN2C(=O)C=CC(=N2)C3=CC=CO3)CC4=CC=CC=C4

DOS

IR

Vibrations