Geometry & MOs

Info

ID:

166542

PubChem CID:

74706182

Reduced:

ClON6C30H40 (1)

Stoich.:

ABC6D30E40 (1)

Weight, g/mol:

519.324763

ΔHf, kcal/mol:

28.94

Dipole, Da:

4.53

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.761566

Charge, e:

 1

Chem-info

IUPAC name:

benzyl-[(1-tert-butyltetrazol-5-yl)-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-[(4-fluorophenyl)methyl]azanium

Drug info:

PubChemData

Smile

CC1CCC2CC(C(=O)NC2C1)C(C3=NN=NN3C(C)(C)C)[NH+](CC4=CC=CC=C4)CC5=CC=C(C=C5)Cl

DOS

IR

Vibrations