Geometry & MOs

Info

ID:

297848

PubChem CID:

117633776

Reduced:

O25C31H56 (1)

Stoich.:

A25B31C56 (1)

Weight, g/mol:

408.125612

ΔHf, kcal/mol:

-1130.77

Dipole, Da:

11.1

IP(EA), eV:

 -10.06(0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-[(2-cyanophenyl)methyl]-4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidine-7-carboxylate

Drug info:

PubChemData

Smile

C[C@H](C([C@@H]([C@H](OCCO)O[C@@H]1C(O[C@@H]([C@H](C1O)O)OCC2[C@H]([C@@H](C([C@@H](O2)O[C@H]3[C@@H](C([C@H](OC3CO)O[C@@H]4C(OC[C@H](C4O)O)CO)O)O)O)O)O)CO)O)O)O

DOS

IR

Vibrations