Geometry & MOs

Info

ID:

125255

PubChem CID:

50917280

Reduced:

O19C48H74 (1)

Stoich.:

A19B48C74 (1)

Weight, g/mol:

504.311695

ΔHf, kcal/mol:

-892.75

Dipole, Da:

10.4

IP(EA), eV:

 -9.47(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(1-adamantyl)-N-[[4-[(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]phenyl]methyl]acetamide

Drug info:

PubChemData

Smile

CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1OC(=O)C)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)OC(=O)CC(=O)O

DOS

IR

Vibrations