Geometry & MOs

Info

ID:

224478

PubChem CID:

85343710

Reduced:

BrN2O6H29C32 (1)

Stoich.:

AB2C6D29E32 (1)

Weight, g/mol:

619.186553

ΔHf, kcal/mol:

-113.19

Dipole, Da:

5.9

IP(EA), eV:

 -8.29(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[[1-(benzylamino)-3-(1H-imidazol-1-ium-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CC1=C2C(=CC3=C1OCO3)C=C4C(=NC(=CC5=CC(=C(C(=C5Br)C)OC)OC(C)C)C(=O)N4CC6=CC=CC=C6)O2

DOS

IR

Vibrations