Geometry & MOs

Info

ID:

224129

PubChem CID:

85338552

Reduced:

O11N13C24H31 (1)

Stoich.:

A11B13C24D31 (1)

Weight, g/mol:

676.13888

ΔHf, kcal/mol:

-93.15

Dipole, Da:

3.23

IP(EA), eV:

 -10.22(-1.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[[1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

Drug info:

PubChemData

Smile

C1C(C(C(C(C1N=[N+]=[N-])OCC2=CC(=CC=C2)[N+](=O)[O-])OC3C(C(C(O3)CO)OC4C(CC(C(O4)CN=[N+]=[N-])O)N=[N+]=[N-])O)O)N=[N+]=[N-]

DOS

IR

Vibrations