Geometry & MOs

Info

ID:

446889

PubChem CID:

135278478

Reduced:

BrClSN5O8C48H51 (1)

Stoich.:

ABCD5E8F48G51 (1)

Weight, g/mol:

962.26725

ΔHf, kcal/mol:

-178.1

Dipole, Da:

8.87

IP(EA), eV:

 -8.49(-0.95)

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-cyanophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C1=CC(=NO1)OCCN2CCN(CC2)CCOC3=CC=C(C=C3)OC4=C(SC5=C4C=CC(=C5)O)C6=CC=C(C=C6)Br)C(=O)N7C[C@@H](C[C@H]7C(=O)NCC8=CC=C(C=C8)Cl)O

DOS

IR

Vibrations