Geometry & MOs

Info

ID:

242686

PubChem CID:

98457940

Reduced:

ClN3O5C28H36 (1)

Stoich.:

AB3C5D28E36 (1)

Weight, g/mol:

529.234349

ΔHf, kcal/mol:

-190.98

Dipole, Da:

8.35

IP(EA), eV:

 -8.9(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2R,5R,6R,7S)-6-N-(3-chlorophenyl)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

Drug info:

PubChemData

Smile

C[C@H]1CCC[C@H]([C@H]1C)NC(=O)[C@H]2[C@]34C=C[C@H](O3)[C@@H]([C@@H]4C(=O)N2CCCOC)C(=O)NC5=CC(=CC=C5)Cl

DOS

IR

Vibrations