Geometry & MOs

Info

ID:

134109

PubChem CID:

51644615

Reduced:

S2N6O12C20H29 (1)

Stoich.:

A2B6C12D20E29 (1)

Weight, g/mol:

449.187209

ΔHf, kcal/mol:

-479.07

Dipole, Da:

6.61

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.788428

Charge, e:

 0

Chem-info

IUPAC name:

[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])N)C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]

DOS

IR

Vibrations