Geometry & MOs

Info

ID:

84757

PubChem CID:

49869702

Reduced:

N2O14C45H82 (1)

Stoich.:

A2B14C45D82 (1)

Weight, g/mol:

373.176582

ΔHf, kcal/mol:

-719.88

Dipole, Da:

5.17

IP(EA), eV:

 -8.86(0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5-[3-(trifluoromethyl)phenyl]pyridin-3-yl]-1,4-diazatricyclo[4.3.1.13,8]undecane

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H](CC(=O)[C@@H](C[C@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@@H]2C[C@H]([C@@H]([C@](C2)(C)O)OC(=O)NCCCOC(C)C)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)OC)(C)O

DOS

IR

Vibrations