Geometry & MOs

Info

ID:

166541

PubChem CID:

74705754

Reduced:

FNO4H19C24 (1)

Stoich.:

ABC4D19E24 (1)

Weight, g/mol:

535.295213

ΔHf, kcal/mol:

-86.76

Dipole, Da:

4.55

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.771840

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-chlorophenyl)methyl]azanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)C)F)[O-])C(=O)C(=O)N2CC4=CC=CO4

DOS

IR

Vibrations