Geometry & MOs

Info

ID:

84916

PubChem CID:

49870651

Reduced:

O23C58H90 (1)

Stoich.:

A23B58C90 (1)

Weight, g/mol:

313.124883

ΔHf, kcal/mol:

-1087.68

Dipole, Da:

3.14

IP(EA), eV:

 -9.3(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1,4-diazatricyclo[4.3.1.13,8]undecan-4-yl(thieno[2,3-c]pyridin-5-yl)methanone

Drug info:

PubChemData

Smile

C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(CC2[C@]1([C@@H](C[C@@]3(C2=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C\C)/C

DOS

IR

Vibrations