Geometry & MOs

Info

ID:

165433

PubChem CID:

74548502

Reduced:

FON6C23H30 (1)

Stoich.:

ABC6D23E30 (1)

Weight, g/mol:

499.21275

ΔHf, kcal/mol:

59.52

Dipole, Da:

7.42

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752437

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC(CC1)[NH+]2CCN(CC2)C(C3=CC=C(C=C3)F)C4=NN=NN4CC5=CC=CO5

DOS

IR

Vibrations