Geometry & MOs

Info

ID:

193355

PubChem CID:

78379923

Reduced:

PdO2N4H40C60 (1)

Stoich.:

AB2C4D40E60 (1)

Weight, g/mol:

944.362607

ΔHf, kcal/mol:

514.12

Dipole, Da:

11.51

IP(EA), eV:

 -7.64(-2.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-[(2-acetamido-3-carboxypropanoyl)amino]-2-phenylacetyl]amino]-3,3-diphenylpropanoyl]amino]-5-[[1-[(1-carboxy-1-oxo-3-sulfanylpropan-2-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C4C5=CC=CC6=C5C(=CC=C6)C(=O)C7=CC(=C(C8=NC(=C9C1=CC=CC5=C1C(=CC=C5)C(=C1C9=NC2=C1)[O-])C=C8)C1=C(C=C(C=C1C)C)C)N=C74)[N-]3)C.[Pd+2]

DOS

IR

Vibrations