Geometry & MOs

Info

ID:

39070

PubChem CID:

8139548

Reduced:

N2O4C23H29 (1)

Stoich.:

A2B4C23D29 (1)

Weight, g/mol:

337.166451

ΔHf, kcal/mol:

-109.71

Dipole, Da:

6.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.154948

Charge, e:

 1

Chem-info

IUPAC name:

dimethyl-[[2-[[(4-oxo-3H-phthalazine-1-carbonyl)amino]methyl]phenyl]methyl]azanium

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)CC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)OC

DOS

IR

Vibrations