Geometry & MOs

Info

ID:

214990

PubChem CID:

85083965

Reduced:

FO4C19H20 (2)

Stoich.:

AB4C19D20 (2)

Weight, g/mol:

662.379183

ΔHf, kcal/mol:

-338.99

Dipole, Da:

2.97

IP(EA), eV:

 -9.35(-0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[[2-[[2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-2-cyclohexylacetyl]amino]-3-(1-methylpyridin-1-ium-3-yl)propanoyl]amino]methyl]cyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C(C1(C(C(C(C(O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)O)(F)F

DOS

IR

Vibrations