Geometry & MOs

Info

ID:	36681
PubChem CID:	8010962
Reduced:	BrO6C18H19 (1)
Stoich.:	AB6C18D19 (1)
Weight, g/mol:	407.148121
ΔH_f, kcal/mol:	-186.39
Dipole, Da:	3.15
IP(EA), eV:	-8.43(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)OCC2=CC(=C(C=C2OC)Br)OC)OC

DOS

IR

Vibrations