Geometry & MOs

Info

ID:

223765

PubChem CID:

85335542

Reduced:

O4N5C31H34 (1)

Stoich.:

A4B5C31D34 (1)

Weight, g/mol:

539.253255

ΔHf, kcal/mol:

-44.53

Dipole, Da:

6.13

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.130875

Charge, e:

 0

Chem-info

IUPAC name:

5-[[2-benzyl-5-[(2,2-dimethyl-1-phenylpropyl)amino]-3,6-dioxo-1H-pyridazin-4-yl]imino]-N,N-dimethyl-6-oxocyclohexa-1,3-diene-1-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)C(C1=CC=CC=C1)NC2=C(C(=O)N(NC2=O)CC3=CC=CC=C3)[NH+]=C4C=CC=C(C4=O)C(=O)N(C)C

DOS

IR

Vibrations