Geometry & MOs

Info

ID:

433399

PubChem CID:

135173536

Reduced:

N6O7H38C46 (1)

Stoich.:

A6B7C38D46 (1)

Weight, g/mol:

921.409498

ΔHf, kcal/mol:

-74.86

Dipole, Da:

12.25

IP(EA), eV:

 -8.76(-1.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[4-(1-oxo-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)C4=CC(=CC=C4)OCCCCOC5=CC=C(C=C5)N6C=C(C(=N6)C7=CC=NC=C7)C8=CC9=C(C=C8)/C(=N/O)/CC9

DOS

IR

Vibrations