Geometry & MOs

Info

ID:

164888

PubChem CID:

74467324

Reduced:

O3N5C23H24 (1)

Stoich.:

A3B5C23D24 (1)

Weight, g/mol:

450.159986

ΔHf, kcal/mol:

0.77

Dipole, Da:

7.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.167215

Charge, e:

 1

Chem-info

IUPAC name:

N-[5-cyano-7-(3-methoxypropyl)-11-methyl-2-oxo-7,9-diaza-1-azoniatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,8,10,12-hexaen-6-yl]-5-methylsulfanylpenta-2,4-dienamide

Drug info:

PubChemData

Smile

CCCCN1C(=C(C=C2C1=NC3=C(C=CC=[N+]3C2=O)C)C#N)NC(=O)COC=CC=C

DOS

IR

Vibrations