Geometry & MOs

Info

ID:

166970

PubChem CID:

74759499

Reduced:

O3N6C25H34 (1)

Stoich.:

A3B6C25D34 (1)

Weight, g/mol:

440.144903

ΔHf, kcal/mol:

-28.28

Dipole, Da:

7.3

IP(EA), eV:

 -7.37(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)CN2C(=O)C3C(=[N+](C2=O)C)N=C4N3C(=C(N4CC[NH+]5CCOCC5)C)C

DOS

IR

Vibrations