Geometry & MOs

Info

ID:

173411

PubChem CID:

75636908

Reduced:

O5N6C29H42 (1)

Stoich.:

A5B6C29D42 (1)

Weight, g/mol:

555.345892

ΔHf, kcal/mol:

-146.65

Dipole, Da:

10.14

IP(EA), eV:

 -9.12(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)CN1C(=NN=N1)C(C(C)C)N(CCC2=CC=CC=C2)CC3CC4CC5C(CC4NC3=O)OCCO5

DOS

IR

Vibrations