Geometry & MOs

Info

ID:

173412

PubChem CID:

75636909

Reduced:

FO3N6C30H44 (1)

Stoich.:

AB3C6D30E44 (1)

Weight, g/mol:

554.338067

ΔHf, kcal/mol:

-115.91

Dipole, Da:

5.51

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.865988

Charge, e:

 0

Chem-info

IUPAC name:

8-[[cyclohexyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]amino]methyl]-3,4a,5,5a,6,8,9,9a,10,10a-decahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

Drug info:

PubChemData

Smile

CCCC(C1=NN=NN1CC2=CC=C(C=C2)F)[NH+](CC3CC4CC5C(CC4NC3=O)OCCO5)C6CCCCC6

DOS

IR

Vibrations