Geometry & MOs

Info

ID:

307551

PubChem CID:

125307446

Reduced:

N4O12C43H58 (1)

Stoich.:

A4B12C43D58 (1)

Weight, g/mol:

443.162725

ΔHf, kcal/mol:

-364.58

Dipole, Da:

14.46

IP(EA), eV:

 -7.09(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(6aS)-2-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4,6,6a-tetrahydrothieno[3,4-c]pyrazol-3-yl]-2-[(2S)-2-methyl-2H-indol-3-yl]-2-oxoacetamide

Drug info:

PubChemData

Smile

C[C@H]1/C=C\C=C(/C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C\[C@H]([C@@H]([C@H]([C@H]([C@H]([C@H]([C@H]1O)C)OC(=O)C)C)O)C)OC)C)C(=O)C2=CNN5CCN(CC5)C)O)\C

DOS

IR

Vibrations