Geometry & MOs

Info

ID:

446866

PubChem CID:

135278356

Reduced:

BrSN2O5C33H35 (1)

Stoich.:

ABC2D5E33F35 (1)

Weight, g/mol:

1052.31757

ΔHf, kcal/mol:

-126.66

Dipole, Da:

7.29

IP(EA), eV:

 -8.48(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC(C1)N2CCC(CC2)OC3=CC=C(C=C3)OC4=C(SC5=C4C=CC(=C5)O)C6=CC=C(C=C6)Br

DOS

IR

Vibrations