Geometry & MOs

Info

ID:

446888

PubChem CID:

135278460

Reduced:

O4N5C20H25 (1)

Stoich.:

A4B5C20D25 (1)

Weight, g/mol:

971.23303

ΔHf, kcal/mol:

-138.8

Dipole, Da:

11.97

IP(EA), eV:

 -9.01(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)NCCCN4CCNCC4

DOS

IR

Vibrations