Geometry & MOs

Info

ID:

221841

PubChem CID:

85286198

Reduced:

NiN4H36C40 (1)

Stoich.:

AB4C36D40 (1)

Weight, g/mol:

634.17908

ΔHf, kcal/mol:

529.44

Dipole, Da:

6.05

IP(EA), eV:

 -7.76(-2.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-bromo-4,5,6,7a-tetrahydro-3aH-pyrrolo[2,3-d]pyridazin-7-one

Drug info:

PubChemData

Smile

CCC(C)C1=C2C=CC(=C(C3=NC(=C(C4=NC(=C(C5=CC=C1[N-]5)C6=CC=CC=C6)C=C4)C(C)(C)C)C=C3)C7=CC=CC=C7)[N-]2.[Ni+2]

DOS

IR

Vibrations