Geometry & MOs

Info

ID:

80369

PubChem CID:

49834186

Reduced:

O30C61H100 (1)

Stoich.:

A30B61C100 (1)

Weight, g/mol:

657.145809

ΔHf, kcal/mol:

-1414.5

Dipole, Da:

4.58

IP(EA), eV:

 -8.54(0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(2-piperidin-1-ylethoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3CC[C@]4(C(C3)CCC5C4CC[C@]6(C5CC7C6C(=C(O7)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC1[C@@H]([C@H]([C@@H](CO1)O)O)O)OC1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O

DOS

IR

Vibrations