Geometry & MOs

Info

ID:

432610

PubChem CID:

135172746

Reduced:

SN7O11C51H83 (1)

Stoich.:

AB7C11D51E83 (1)

Weight, g/mol:

444.252526

ΔHf, kcal/mol:

-553.54

Dipole, Da:

8.85

IP(EA), eV:

 -9.06(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[1-[2-(N-methylanilino)acetyl]piperidin-4-yl]-2-[(5E)-6-methyl-1,4-dihydro-2,4-benzodiazocin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)C)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN3C(=O)CC(C3=O)SCN

DOS

IR

Vibrations