Geometry & MOs

Info

ID:

165534

PubChem CID:

74561905

Reduced:

NC12H20 (1)

Stoich.:

AB12C20 (1)

Weight, g/mol:

522.259068

ΔHf, kcal/mol:

-2.19

Dipole, Da:

2.27

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.135816

Charge, e:

 0

Chem-info

IUPAC name:

7-[[benzyl(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]quinolin-6-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C(C(C)C)[NH3+])C

DOS

IR

Vibrations