Geometry & MOs

Info

ID:

221806

PubChem CID:

85286162

Reduced:

MnS2N4O4H28C30 (1)

Stoich.:

AB2C4D4E28F30 (1)

Weight, g/mol:

625.336315

ΔHf, kcal/mol:

85.98

Dipole, Da:

5.08

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.968453

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 1-[2-[[4-(2-adamantyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carboxylate

Drug info:

PubChemData

Smile

CC(=O)N1C(CC(=C2C=CC=CC2=O)N1)C3=CC=CS3.CC(=O)N1C(CC(=C2C=CC=CC2=O)N1)C3=CC=CS3.[Mn]

DOS

IR

Vibrations