Geometry & MOs

Info

ID:

166505

PubChem CID:

74701369

Reduced:

O3N7C29H34 (1)

Stoich.:

A3B7C29D34 (1)

Weight, g/mol:

457.227337

ΔHf, kcal/mol:

41.42

Dipole, Da:

10.5

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.391527

Charge, e:

 1

Chem-info

IUPAC name:

diethyl-[3-[[furan-2-ylmethyl-[(6-methoxy-2-oxo-3H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl]azanium

Drug info:

PubChemData

Smile

CC1=CC2=CC(=C(C3=NN=NN3CC4CCCO4)[NH+]5CCN(CC5)C6=CC=C(C=C6)OC)C(=O)N=C2C(=C1)C

DOS

IR

Vibrations