Geometry & MOs

Info

ID:

214991

PubChem CID:

85083966

Reduced:

N3O3C18H25 (2)

Stoich.:

A3B3C18D25 (2)

Weight, g/mol:

663.387008

ΔHf, kcal/mol:

-258.48

Dipole, Da:

3.7

IP(EA), eV:

 -7.93(-0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 1

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-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)NC(CC1=CC=C(C=C1)N)C(=O)NC(C2CCCCC2)C(=O)NC(CC3=C[N+](=CC=C3)C)C(=O)NCC4CCC(CC4)C(=O)[O-]

DOS

IR

Vibrations