Geometry & MOs

Info

ID:

334850

PubChem CID:

127253656

Reduced:

ClSN3O6C22H22 (1)

Stoich.:

ABC3D6E22F22 (1)

Weight, g/mol:

499.151013

ΔHf, kcal/mol:

-174.95

Dipole, Da:

4.75

IP(EA), eV:

 -8.88(-0.71)

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-phenylurea

Drug info:

PubChemData

Smile

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCC(=O)NC4=NC(=CS4)C

DOS

IR

Vibrations