Geometry & MOs

Info

ID:

439415

PubChem CID:

135229189

Reduced:

O3H17C20 (4)

Stoich.:

A3B17C20 (4)

Weight, g/mol:

383.139151

ΔHf, kcal/mol:

-140.8

Dipole, Da:

2.03

IP(EA), eV:

 -8.68(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1Z,6E)-3-(2-cyclopropyl-5-ethylsulfanyl-1-methylimidazol-4-yl)-2-methyl-5-methylidene-7-(trifluoromethyl)-1,2,4-triazocine

Drug info:

PubChemData

Smile

CC(=C)C(=O)OC1=CC=C(C=C1)C2=CC(C=C2)C(C3=CC=C(C=C3)C(C/C=C(\C=C/C#C)/C4=CC=C(C=C4)OC(=O)C(=C)C)C5=C(C=CC(=C5)C6=CC=C(C=C6)OC(=O)C(=C)C)OC(=O)C(=C)C)C7=C(C=CC(=C7)C8=CC=C(C=C8)OC(=O)C(=C)C)OC(=O)C(=C)C

DOS

IR

Vibrations