Geometry & MOs

Info

ID:

334528

PubChem CID:

127253203

Reduced:

SN5O6C36H43 (1)

Stoich.:

AB5C6D36E43 (1)

Weight, g/mol:

613.132644

ΔHf, kcal/mol:

-149.73

Dipole, Da:

5.81

IP(EA), eV:

 -8.25(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

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)NCCC4=NC5=CC=CC=C5N4C)OC)OC)OC

DOS

IR

Vibrations