Geometry & MOs

Info

ID:

180213

PubChem CID:

76598868

Reduced:

F3O3C33H35 (1)

Stoich.:

A3B3C33D35 (1)

Weight, g/mol:

444.19436

ΔHf, kcal/mol:

-231.0

Dipole, Da:

5.17

IP(EA), eV:

 -9.22(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-methyl-4-oxo-N-[[3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazoline-2-carboxamide

Drug info:

PubChemData

Smile

CC1(CCCC1C2=C(C=CC(=C2)COC3=CC=CC(=C3)C(CC(=O)O)C4CC4)C5=C(C=CC(=C5)C(F)F)F)C

DOS

IR

Vibrations