Geometry & MOs

Info

ID:

333988

PubChem CID:

127252540

Reduced:

SN2O4C18H22 (2)

Stoich.:

AB2C4D18E22 (2)

Weight, g/mol:

505.197964

ΔHf, kcal/mol:

-245.82

Dipole, Da:

8.55

IP(EA), eV:

 -8.16(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethyl]-3-cyclohexylurea

Drug info:

PubChemData

Smile

CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N[C@@H](CCSC)C(=O)NC4=CC=C(C=C4)N5CCCCS5(=O)=O)OC)OC)OC

DOS

IR

Vibrations