Geometry & MOs

Info

ID:	139834
PubChem CID:	52604971
Reduced:	N3O5C25H34 (1)
Stoich.:	A3B5C25D34 (1)
Weight, g/mol:	431.220892
ΔH_f, kcal/mol:	-146.86
Dipole, Da:	7.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.048071
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-2-oxoethyl]phthalazin-1-one

Drug info:

PubChemData

Smile

C[C@@H]1CCC[NH+](C1)CC2=CC=C(C=C2)CNC(=O)C3=CC(=C(C(=C3)OC)OCC(=O)N)OC

DOS

IR

Vibrations