Geometry & MOs

Info

ID:

133196

PubChem CID:

51491397

Reduced:

N2F3O4H17C23 (1)

Stoich.:

A2B3C4D17E23 (1)

Weight, g/mol:

432.255898

ΔHf, kcal/mol:

-204.06

Dipole, Da:

4.14

IP(EA), eV:

 -9.13(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(E)-3-cyclohexylprop-2-enyl]sulfanyl-4-(3-ethoxypropyl)-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2[C@H]([C@@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC=C(C=C4)C(F)(F)F)C5=CC=CO5

DOS

IR

Vibrations